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LOPAC-ZINC04475298

 MMsINC code: MMs02126371
Type: Neutral
Formula: C18H21N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(NCc3ccccc3C)c2nc1
InChI:   InChI=1/C18H21N5O4/c1-10-4-2-3-5-11(10)6-19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)12(7-24)27-18/h2-5,8-9,12,14-15,18,24-26H,6-7H2,1H3,(H,19,20,21)/t12-,14+,15+,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.397 g/mol  logS: -3.28008  SlogP: 0.72022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716165  Sterimol/B1: 2.36662  Sterimol/B2: 4.72512  Sterimol/B3: 5.97684
  Sterimol/B4: 6.01982  Sterimol/L: 17.2477 
 
 Surface and Volume Properties
  Accessible surface: 627.173  Positive charged surface: 440.248  Negative charged surface: 186.925  Volume: 338.125
  Hydrophobic surface: 385.905  Hydrophilic surface: 241.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02126372
LOPAC-ZINC04475298