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NCID-ZINC01628163

 MMsINC code: MMs02273990
Type: Neutral
Formula: C10H9N3O
SMILES:   O=C(N)c1cc(nc2c1cccc2)N
InChI:   InChI=1/C10H9N3O/c11-9-5-7(10(12)14)6-3-1-2-4-8(6)13-9/h1-5H,(H2,11,13)(H2,12,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.202 g/mol  logS: -2.25768  SlogP: 0.9159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0004404  Sterimol/B1: 2.10911  Sterimol/B2: 2.1316  Sterimol/B3: 3.62084
  Sterimol/B4: 6.12173  Sterimol/L: 10.4627 
 
 Surface and Volume Properties
  Accessible surface: 367.926  Positive charged surface: 220.135  Negative charged surface: 142.256  Volume: 175
  Hydrophobic surface: 176.67  Hydrophilic surface: 191.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.