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PUBCHEM-ZINC06565503

 MMsINC code: MMs03800405
Type: Neutral
Formula: C18H22N6O
SMILES:   O=C1N(C)C(=Cn2c1c(nc2)N/C(=N\C(C)C)/Nc1ccccc1)C
InChI:   InChI=1/C18H22N6O/c1-12(2)20-18(21-14-8-6-5-7-9-14)22-16-15-17(25)23(4)13(3)10-24(15)11-19-16/h5-12H,1-4H3,(H2,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.415 g/mol  logS: -3.49811  SlogP: 3.0754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543042  Sterimol/B1: 3.49912  Sterimol/B2: 3.61823  Sterimol/B3: 4.43966
  Sterimol/B4: 8.02252  Sterimol/L: 14.6167 
 
 Surface and Volume Properties
  Accessible surface: 615.062  Positive charged surface: 423.429  Negative charged surface: 191.633  Volume: 331.875
  Hydrophobic surface: 510.062  Hydrophilic surface: 105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.