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CHEMBLOCK-ZINC01432095

 MMsINC code: MMs00524234
Type: Neutral
Formula: C17H17N3O2
SMILES:   o1cccc1C(=O)Nc1n(nc(c1)C)Cc1cc(ccc1)C
InChI:   InChI=1/C17H17N3O2/c1-12-5-3-6-14(9-12)11-20-16(10-13(2)19-20)18-17(21)15-7-4-8-22-15/h3-10H,11H2,1-2H3,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.342 g/mol  logS: -4.30296  SlogP: 3.65994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112148  Sterimol/B1: 2.32  Sterimol/B2: 2.44563  Sterimol/B3: 4.90912
  Sterimol/B4: 10.7707  Sterimol/L: 14.5659 
 
 Surface and Volume Properties
  Accessible surface: 555.6  Positive charged surface: 311.535  Negative charged surface: 244.065  Volume: 290.875
  Hydrophobic surface: 493.674  Hydrophilic surface: 61.926
 
 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.