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CHEMBLOCK-ZINC00165931

 MMsINC code: MMs00501958
Type: Neutral
Formula: C13H9N5
SMILES:   n12nc(cc1N=CC(C#N)=C2N)-c1ccccc1
InChI:   InChI=1/C13H9N5/c14-7-10-8-16-12-6-11(17-18(12)13(10)15)9-4-2-1-3-5-9/h1-6,8H,15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.25 g/mol  logS: -3.4327  SlogP: 1.91688  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.43836e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09961  Sterimol/B3: 3.6064
  Sterimol/B4: 4.31057  Sterimol/L: 15.6437 
 
 Surface and Volume Properties
  Accessible surface: 446.001  Positive charged surface: 242.338  Negative charged surface: 203.663  Volume: 223
  Hydrophobic surface: 267.806  Hydrophilic surface: 178.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.