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ACROSORGANICS-ZINC00153906

MMsINC code: MMs00004885

Type: Neutral
Formula: C8H8N2
SMILES:   [nH]1c2c(cc(N)cc2)cc1
InChI:   InChI=1/C8H8N2/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H,9H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=27.2184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.166 g/mol  logS: -1.39566  SlogP: 1.7501  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.77716e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09915  Sterimol/B3: 2.99583
  Sterimol/B4: 5.0645  Sterimol/L: 10.5056 
 
 Surface and Volume Properties
  Accessible surface: 313.081  Positive charged surface: 183.942  Negative charged surface: 123.328  Volume: 136.125
  Hydrophobic surface: 199.267  Hydrophilic surface: 113.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  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.