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AURORAFEINCHEMIE-ZINC06667252

 MMsINC code: MMs00479753
Type: Neutral
Formula: C10H10N2O2
SMILES:   O1CC\C(=C\Nc2ncccc2)\C1=O
InChI:   InChI=1/C10H10N2O2/c13-10-8(4-6-14-10)7-12-9-3-1-2-5-11-9/h1-3,5,7H,4,6H2,(H,11,12)/b8-7-

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Potential Energy
Epot(MMFF94)=38.2722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.202 g/mol  logS: -0.95555  SlogP: 1.3243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145959  Sterimol/B1: 2.51146  Sterimol/B2: 2.64622  Sterimol/B3: 2.75009
  Sterimol/B4: 5.34171  Sterimol/L: 13.5446 
 
 Surface and Volume Properties
  Accessible surface: 388.685  Positive charged surface: 247.742  Negative charged surface: 140.943  Volume: 178.875
  Hydrophobic surface: 291.797  Hydrophilic surface: 96.888
 
 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


MMs00479754
AURORAFEINCHEMIE-ZINC06667252