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ASINEX-ZINC04708743

MMsINC code: MMs00362166

Type: Neutral
Formula: C18H17N7O
SMILES:   O=C(NCc1ccccc1)C=1C(n2nnnc2NC=1C)c1cccnc1
InChI:   InChI=1/C18H17N7O/c1-12-15(17(26)20-10-13-6-3-2-4-7-13)16(14-8-5-9-19-11-14)25-18(21-12)22-23-24-25/h2-9,11,16H,10H2,1H3,(H,20,26)(H,21,22,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=62.4706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.382 g/mol  logS: -2.81506  SlogP: 2.0353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140002  Sterimol/B1: 2.38721  Sterimol/B2: 3.36821  Sterimol/B3: 4.59726
  Sterimol/B4: 9.15065  Sterimol/L: 15.2744 
 
 Surface and Volume Properties
  Accessible surface: 568.012  Positive charged surface: 312.897  Negative charged surface: 221.354  Volume: 322
  Hydrophobic surface: 432.89  Hydrophilic surface: 135.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.