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IBS-ZINC00093138

 MMsINC code: MMs01729769
Type: Neutral
Formula: C11H10N4
SMILES:   n1n(c(N)c(c1)C#N)-c1cc(ccc1)C
InChI:   InChI=1/C11H10N4/c1-8-3-2-4-10(5-8)15-11(13)9(6-12)7-14-15/h2-5,7H,13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.229 g/mol  logS: -2.39578  SlogP: 1.6346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356268  Sterimol/B1: 2.55904  Sterimol/B2: 2.93902  Sterimol/B3: 3.03584
  Sterimol/B4: 5.63664  Sterimol/L: 13.7831 
 
 Surface and Volume Properties
  Accessible surface: 409.813  Positive charged surface: 232.416  Negative charged surface: 177.398  Volume: 195.75
  Hydrophobic surface: 275.599  Hydrophilic surface: 134.214
 
 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.