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NCID-ZINC01757736

 MMsINC code: MMs02365544
Type: Ionized
Formula: C10H11N2O2-
SMILES:   O=C([O-])c1ccccc1\C=N\N(C)C
InChI:   InChI=1/C10H12N2O2/c1-12(2)11-7-8-5-3-4-6-9(8)10(13)14/h3-7H,1-2H3,(H,13,14)/p-1/b11-7+

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Potential Energy
Epot(MMFF94)=44.7161 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: 0.050792  Sterimol/B1: 2.4083  Sterimol/B2: 3.74997  Sterimol/B3: 3.87833
  Sterimol/B4: 5.30396  Sterimol/L: 12.2112 
 
 Surface and Volume Properties
  Accessible surface: 406.528  Positive charged surface: 267.541  Negative charged surface: 138.987  Volume: 188.5
  Hydrophobic surface: 313.316  Hydrophilic surface: 93.212
 
 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:


MMs02365543
NCID-ZINC01757736