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ENAMINE-ZINC00408856

 MMsINC code: MMs01230140
Type: Neutral
Formula: C9H9N3O
SMILES:   Oc1ccccc1-c1[nH]nc(n1)C
InChI:   InChI=1/C9H9N3O/c1-6-10-9(12-11-6)7-4-2-3-5-8(7)13/h2-5,13H,1H3,(H,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.191 g/mol  logS: -2.29938  SlogP: 1.48572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124778  Sterimol/B1: 2.17632  Sterimol/B2: 2.51863  Sterimol/B3: 3.45012
  Sterimol/B4: 4.34956  Sterimol/L: 12.4196 
 
 Surface and Volume Properties
  Accessible surface: 373.4  Positive charged surface: 227.576  Negative charged surface: 145.825  Volume: 165.125
  Hydrophobic surface: 263.834  Hydrophilic surface: 109.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.