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ENAMINE-ZINC06831209

 MMsINC code: MMs01701029
Type: Neutral
Formula: C17H17N3O
SMILES:   o1c(nnc1Nc1ccccc1)-c1c(cc(cc1C)C)C
InChI:   InChI=1/C17H17N3O/c1-11-9-12(2)15(13(3)10-11)16-19-20-17(21-16)18-14-7-5-4-6-8-14/h4-10H,1-3H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.343 g/mol  logS: -6.99573  SlogP: 4.40546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156427  Sterimol/B1: 2.66664  Sterimol/B2: 2.91216  Sterimol/B3: 4.58549
  Sterimol/B4: 4.88613  Sterimol/L: 17.0895 
 
 Surface and Volume Properties
  Accessible surface: 530.713  Positive charged surface: 324.235  Negative charged surface: 206.478  Volume: 279.125
  Hydrophobic surface: 464.955  Hydrophilic surface: 65.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.