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ASINEX-ZINC00366329

 MMsINC code: MMs00124879
Type: Neutral
Formula: C8H9N3O
SMILES:   OCc1[nH]c2c(n1)cc(N)cc2
InChI:   InChI=1/C8H9N3O/c9-5-1-2-6-7(3-5)11-8(4-12)10-6/h1-3,12H,4,9H2,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.0677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.18 g/mol  logS: -1.1283  SlogP: 0.9038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00905075  Sterimol/B1: 2.37335  Sterimol/B2: 2.37575  Sterimol/B3: 3.03307
  Sterimol/B4: 4.81401  Sterimol/L: 12.3604 
 
 Surface and Volume Properties
  Accessible surface: 351.885  Positive charged surface: 244.47  Negative charged surface: 107.415  Volume: 152.875
  Hydrophobic surface: 184.351  Hydrophilic surface: 167.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.