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CHEMBRIDGE-ZINC05008846

MMsINC code: MMs00825615

Type: Neutral
Formula: C17H14N6O
SMILES:   Oc1cc(ccc1)\C=N\Nc1nc2[nH]c3c(cc(cc3)C)c2nn1
InChI:   InChI=1/C17H14N6O/c1-10-5-6-14-13(7-10)15-16(19-14)20-17(23-21-15)22-18-9-11-3-2-4-12(24)8-11/h2-9,24H,1H3,(H2,19,20,22,23)/b18-9+

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=91.1329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.34 g/mol  logS: -5.48618  SlogP: 2.96612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0021476  Sterimol/B1: 2.20997  Sterimol/B2: 2.44545  Sterimol/B3: 2.51468
  Sterimol/B4: 6.67732  Sterimol/L: 19.5694 
 
 Surface and Volume Properties
  Accessible surface: 585.986  Positive charged surface: 347.244  Negative charged surface: 233.113  Volume: 294
  Hydrophobic surface: 389.179  Hydrophilic surface: 196.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.