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IBS-ZINC06764413

MMsINC code: MMs01971804

Type: Neutral
Formula: C18H16N4O
SMILES:   o1c2c(ncnc2NCc2ccccc2)c2c1nc(cc2C)C
InChI:   InChI=1/C18H16N4O/c1-11-8-12(2)22-18-14(11)15-16(23-18)17(21-10-20-15)19-9-13-6-4-3-5-7-13/h3-8,10H,9H2,1-2H3,(H,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=58.5959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.353 g/mol  logS: -5.71784  SlogP: 4.26634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039807  Sterimol/B1: 3.61685  Sterimol/B2: 3.62034  Sterimol/B3: 3.96227
  Sterimol/B4: 7.27879  Sterimol/L: 16.2228 
 
 Surface and Volume Properties
  Accessible surface: 572.632  Positive charged surface: 379.363  Negative charged surface: 187.731  Volume: 298.25
  Hydrophobic surface: 448.992  Hydrophilic surface: 123.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.