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NCID-ZINC05339664

 MMsINC code: MMs02452598
Type: Ionized
Formula: C10H11N2O2-
SMILES:   O=C([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)/p-1/b11-7-

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Potential Energy
Epot(MMFF94)=56.0879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.21 g/mol  logS: -1.48848  SlogP: -0.0544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112328  Sterimol/B1: 1.9832  Sterimol/B2: 4.06855  Sterimol/B3: 4.16444
  Sterimol/B4: 4.50165  Sterimol/L: 12.8135 
 
 Surface and Volume Properties
  Accessible surface: 400.555  Positive charged surface: 261.142  Negative charged surface: 139.413  Volume: 189.5
  Hydrophobic surface: 281.985  Hydrophilic surface: 118.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02452597
NCID-ZINC05339664