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ASINEX-ZINC00073525

 MMsINC code: MMs00069459
Type: Neutral
Formula: C9H9N3O
SMILES:   O=C1NC(n2cccc2)=NC(=C1)C
InChI:   InChI=1/C9H9N3O/c1-7-6-8(13)11-9(10-7)12-4-2-3-5-12/h2-6H,1H3,(H,10,11,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.191 g/mol  logS: -1.16029  SlogP: 0.7258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101488  Sterimol/B1: 2.10044  Sterimol/B2: 2.35105  Sterimol/B3: 2.51226
  Sterimol/B4: 6.36064  Sterimol/L: 11.6249 
 
 Surface and Volume Properties
  Accessible surface: 368.251  Positive charged surface: 197.364  Negative charged surface: 170.887  Volume: 166.25
  Hydrophobic surface: 244.487  Hydrophilic surface: 123.764
 
 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.