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PHARMEK-ZINC00578563

 MMsINC code: MMs02618229
Type: Neutral
Formula: C9H9N3O
SMILES:   O=C(n1nnc2c1cccc2)CC
InChI:   InChI=1/C9H9N3O/c1-2-9(13)12-8-6-4-3-5-7(8)10-11-12/h3-6H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.1969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.191 g/mol  logS: -1.64711  SlogP: 1.4815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169659  Sterimol/B1: 2.37501  Sterimol/B2: 2.37515  Sterimol/B3: 3.37527
  Sterimol/B4: 4.5854  Sterimol/L: 12.6394 
 
 Surface and Volume Properties
  Accessible surface: 363.477  Positive charged surface: 194.564  Negative charged surface: 168.913  Volume: 166.75
  Hydrophobic surface: 257.436  Hydrophilic surface: 106.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.