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LOPAC-ZINC04475068

 MMsINC code: MMs02126232
Type: Neutral
Formula: C18H21N7O4
SMILES:   O1C(C(=O)NC)C(O)C(O)C1n1c2ncnc(NCc3ccc(N)cc3)c2nc1
InChI:   InChI=1/C18H21N7O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-2-4-10(19)5-3-9/h2-5,7-8,12-14,18,26-27H,6,19H2,1H3,(H,20,28)(H,21,22,23)/t12-,13-,14+,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.411 g/mol  logS: -2.90215  SlogP: -0.2523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036269  Sterimol/B1: 2.13892  Sterimol/B2: 3.44648  Sterimol/B3: 4.00788
  Sterimol/B4: 8.38194  Sterimol/L: 21.0113 
 
 Surface and Volume Properties
  Accessible surface: 673.111  Positive charged surface: 507.513  Negative charged surface: 165.598  Volume: 356.125
  Hydrophobic surface: 378.636  Hydrophilic surface: 294.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02126233
LOPAC-ZINC04475068