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MAYBRIDGE-ZINC00085213

 MMsINC code: MMs02129514
Type: Neutral
Formula: C9H11N3O
SMILES:   Oc1nn(c2nc(cc(c12)C)C)C
InChI:   InChI=1/C9H11N3O/c1-5-4-6(2)10-8-7(5)9(13)11-12(8)3/h4H,1-3H3,(H,11,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.207 g/mol  logS: -2.27715  SlogP: 1.64994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465529  Sterimol/B1: 2.44186  Sterimol/B2: 2.49231  Sterimol/B3: 2.50328
  Sterimol/B4: 7.2599  Sterimol/L: 10.1409 
 
 Surface and Volume Properties
  Accessible surface: 381.126  Positive charged surface: 269.481  Negative charged surface: 106.107  Volume: 172.875
  Hydrophobic surface: 296.43  Hydrophilic surface: 84.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.