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MAYBRIDGE-ZINC00113541

 MMsINC code: MMs02133831
Type: Neutral
Formula: C11H10N2O2
SMILES:   o1nc(nc1C)-c1cc2CCOc2cc1
InChI:   InChI=1/C11H10N2O2/c1-7-12-11(13-15-7)9-2-3-10-8(6-9)4-5-14-10/h2-3,6H,4-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.213 g/mol  logS: -3.57845  SlogP: 1.97989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176989  Sterimol/B1: 2.67083  Sterimol/B2: 2.74331  Sterimol/B3: 3.54945
  Sterimol/B4: 4.40821  Sterimol/L: 14.1301 
 
 Surface and Volume Properties
  Accessible surface: 408.024  Positive charged surface: 253.886  Negative charged surface: 154.138  Volume: 189.25
  Hydrophobic surface: 337.491  Hydrophilic surface: 70.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.