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ENAMINE-ZINC00938945

 MMsINC code: MMs01236022
Type: Neutral
Formula: C19H13N7O2
SMILES:   O(C)c1ccc(cc1)Cn1c2N=C(NC(=O)c2c2nc(C#N)c(nc12)C#N)C
InChI:   InChI=1/C19H13N7O2/c1-10-22-17-15(19(27)23-10)16-18(25-14(8-21)13(7-20)24-16)26(17)9-11-3-5-12(28-2)6-4-11/h3-6H,9H2,1-2H3,(H,22,23,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.36 g/mol  logS: -4.6821  SlogP: 2.29127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121046  Sterimol/B1: 1.969  Sterimol/B2: 3.52805  Sterimol/B3: 4.1039
  Sterimol/B4: 11.9824  Sterimol/L: 14.2383 
 
 Surface and Volume Properties
  Accessible surface: 610.563  Positive charged surface: 365.672  Negative charged surface: 244.891  Volume: 332.5
  Hydrophobic surface: 322.09  Hydrophilic surface: 288.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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.