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MAYBRIDGE-ZINC00167167

 MMsINC code: MMs02145389
Type: Neutral
Formula: C11H7N5
SMILES:   n1n(-c2ccccc2C#N)c(N)c(c1)C#N
InChI:   InChI=1/C11H7N5/c12-5-8-3-1-2-4-10(8)16-11(14)9(6-13)7-15-16/h1-4,7H,14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.212 g/mol  logS: -2.27279  SlogP: 1.19787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623136  Sterimol/B1: 2.84226  Sterimol/B2: 2.90312  Sterimol/B3: 3.44066
  Sterimol/B4: 5.73163  Sterimol/L: 13.1303 
 
 Surface and Volume Properties
  Accessible surface: 407.453  Positive charged surface: 218.534  Negative charged surface: 188.919  Volume: 196.875
  Hydrophobic surface: 209.326  Hydrophilic surface: 198.127
 
 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.