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CHEMDIV-ZINC06780635

 MMsINC code: MMs01021306
Type: Neutral
Formula: C17H14N6O3
SMILES:   o1cccc1-c1nn2c(c1)C(=O)N(N=C2)CC(=O)NCc1cccnc1
InChI:   InChI=1/C17H14N6O3/c24-16(19-9-12-3-1-5-18-8-12)10-22-17(25)14-7-13(15-4-2-6-26-15)21-23(14)11-20-22/h1-8,11H,9-10H2,(H,19,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.338 g/mol  logS: -3.19207  SlogP: 1.3681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235805  Sterimol/B1: 2.64117  Sterimol/B2: 3.38421  Sterimol/B3: 3.39219
  Sterimol/B4: 6.39574  Sterimol/L: 21.382 
 
 Surface and Volume Properties
  Accessible surface: 608.548  Positive charged surface: 376.913  Negative charged surface: 231.635  Volume: 311.625
  Hydrophobic surface: 425.87  Hydrophilic surface: 182.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.