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MAYBRIDGE-ZINC04277250

 MMsINC code: MMs02162718
Type: Neutral
Formula: C9H10N2O
SMILES:   OCc1nn(c2c1cccc2)C
InChI:   InChI=1/C9H10N2O/c1-11-9-5-3-2-4-7(9)8(6-12)10-11/h2-5,12H,6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.192 g/mol  logS: -1.48555  SlogP: 1.6912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499924  Sterimol/B1: 2.37225  Sterimol/B2: 2.49344  Sterimol/B3: 2.77404
  Sterimol/B4: 7.71981  Sterimol/L: 10.181 
 
 Surface and Volume Properties
  Accessible surface: 359.868  Positive charged surface: 241.401  Negative charged surface: 112.903  Volume: 163.375
  Hydrophobic surface: 277.232  Hydrophilic surface: 82.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.