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LOPAC-ZINC04475069

 MMsINC code: MMs02126234
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.008 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: 0.033671  Sterimol/B1: 2.1088  Sterimol/B2: 3.58558  Sterimol/B3: 3.90188
  Sterimol/B4: 8.47711  Sterimol/L: 21.013 
 
 Surface and Volume Properties
  Accessible surface: 673.529  Positive charged surface: 512.642  Negative charged surface: 160.888  Volume: 356.125
  Hydrophobic surface: 383.639  Hydrophilic surface: 289.89
 
 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


MMs02126235
LOPAC-ZINC04475069