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NCID-ZINC05339664

 MMsINC code: MMs02452597
Type: Neutral
Formula: C10H12N2O2
SMILES:   OC(=O)c1ccc(cc1)\C=N/N(C)C
InChI:   InChI=1/C10H12N2O2/c1-12(2)11-7-8-3-5-9(6-4-8)10(13)14/h3-7H,1-2H3,(H,13,14)/b11-7-

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Potential Energy
Epot(MMFF94)=120.131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.218 g/mol  logS: -1.22803  SlogP: 1.2803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102066  Sterimol/B1: 2.2015  Sterimol/B2: 3.63709  Sterimol/B3: 4.81122
  Sterimol/B4: 4.90014  Sterimol/L: 12.3576 
 
 Surface and Volume Properties
  Accessible surface: 388.496  Positive charged surface: 277.695  Negative charged surface: 110.801  Volume: 187.875
  Hydrophobic surface: 255.674  Hydrophilic surface: 132.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02452598
NCID-ZINC05339664