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PUBCHEM-ZINC06439625

 MMsINC code: MMs03730203
Type: Neutral
Formula: C9H13N3O
SMILES:   O(CC)c1ccc(N=C(N)N)cc1
InChI:   InChI=1/C9H13N3O/c1-2-13-8-5-3-7(4-6-8)12-9(10)11/h3-6H,2H2,1H3,(H4,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.15092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.223 g/mol  logS: -2.11253  SlogP: 0.9902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406564  Sterimol/B1: 2.73142  Sterimol/B2: 3.04469  Sterimol/B3: 3.49067
  Sterimol/B4: 4.16023  Sterimol/L: 14.0554 
 
 Surface and Volume Properties
  Accessible surface: 405.813  Positive charged surface: 287.358  Negative charged surface: 118.456  Volume: 180.25
  Hydrophobic surface: 238.427  Hydrophilic surface: 167.386
 
 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


MMs03730204
PUBCHEM-ZINC06439625