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IBS-ZINC00487700

 MMsINC code: MMs01737185
Type: Neutral
Formula: C8H10N2O2
SMILES:   O=C1N(C)C(=O)NC2=C1CCC2
InChI:   InChI=1/C8H10N2O2/c1-10-7(11)5-3-2-4-6(5)9-8(10)12/h2-4H2,1H3,(H,9,12)

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Potential Energy
Epot(MMFF94)=-4.16412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.18 g/mol  logS: -0.7299  SlogP: 0.606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554397  Sterimol/B1: 2.66912  Sterimol/B2: 2.79795  Sterimol/B3: 3.41637
  Sterimol/B4: 4.42585  Sterimol/L: 10.6084 
 
 Surface and Volume Properties
  Accessible surface: 342.573  Positive charged surface: 246.086  Negative charged surface: 96.4866  Volume: 152.625
  Hydrophobic surface: 232.939  Hydrophilic surface: 109.634
 
 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.