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PUBCHEM-ZINC03632458

 MMsINC code: MMs03028192
Type: Neutral
Formula: C9H9N3O
SMILES:   Oc1nnc(c2c1c(N)ccc2)C
InChI:   InChI=1/C9H9N3O/c1-5-6-3-2-4-7(10)8(6)9(13)12-11-5/h2-4H,10H2,1H3,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.191 g/mol  logS: -1.98102  SlogP: 1.22602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207509  Sterimol/B1: 2.15654  Sterimol/B2: 2.50054  Sterimol/B3: 4.1369
  Sterimol/B4: 5.1765  Sterimol/L: 10.3646 
 
 Surface and Volume Properties
  Accessible surface: 346.575  Positive charged surface: 195.318  Negative charged surface: 140.666  Volume: 160.625
  Hydrophobic surface: 203.735  Hydrophilic surface: 142.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.