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ACROSORGANICS-ZINC00154772

 MMsINC code: MMs00004990
Type: Neutral
Formula: C9H9N3
SMILES:   [nH]1nc(N)cc1-c1ccccc1
InChI:   InChI=1/C9H9N3/c10-9-6-8(11-12-9)7-4-2-1-3-5-7/h1-6H,(H3,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.0921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.192 g/mol  logS: -2.24824  SlogP: 1.6589  Reactive groups: 0
 
 Topological Properties
  Globularity: 7.3539e-07  Sterimol/B1: 2.09743  Sterimol/B2: 2.09981  Sterimol/B3: 3.56008
  Sterimol/B4: 4.13318  Sterimol/L: 12.3191 
 
 Surface and Volume Properties
  Accessible surface: 357.765  Positive charged surface: 201.33  Negative charged surface: 156.435  Volume: 159.125
  Hydrophobic surface: 213.857  Hydrophilic surface: 143.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.