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PHARMEK-ZINC01274129

 MMsINC code: MMs02620290
Type: Neutral
Formula: C17H18N4O
SMILES:   Oc1n(nc(C)c1Cc1ccccc1)-c1nc(cc(n1)C)C
InChI:   InChI=1/C17H18N4O/c1-11-9-12(2)19-17(18-11)21-16(22)15(13(3)20-21)10-14-7-5-4-6-8-14/h4-9,22H,10H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.3107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.358 g/mol  logS: -3.7358  SlogP: 2.88393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869056  Sterimol/B1: 2.09965  Sterimol/B2: 3.3265  Sterimol/B3: 4.44814
  Sterimol/B4: 8.21221  Sterimol/L: 14.564 
 
 Surface and Volume Properties
  Accessible surface: 553.926  Positive charged surface: 345.672  Negative charged surface: 208.254  Volume: 292.625
  Hydrophobic surface: 490.45  Hydrophilic surface: 63.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.