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NCID-ZINC01702800

 MMsINC code: MMs02332026
Type: Neutral
Formula: C11H14N2O2
SMILES:   O=C(N)/C(/N(C)C)=C(\O)/c1ccccc1
InChI:   InChI=1/C11H14N2O2/c1-13(2)9(11(12)15)10(14)8-6-4-3-5-7-8/h3-7,14H,1-2H3,(H2,12,15)/b10-9-

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Potential Energy
Epot(MMFF94)=73.8933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.245 g/mol  logS: -1.78034  SlogP: 0.9601  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.18008  Sterimol/B1: 2.35583  Sterimol/B2: 3.29442  Sterimol/B3: 4.67067
  Sterimol/B4: 4.98865  Sterimol/L: 12.3539 
 
 Surface and Volume Properties
  Accessible surface: 418.321  Positive charged surface: 300.068  Negative charged surface: 118.253  Volume: 204.25
  Hydrophobic surface: 310.093  Hydrophilic surface: 108.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02332029
NCID-ZINC01702800


MMs02332027
NCID-ZINC01702800


MMs02332030
NCID-ZINC01702800


MMs02332028
NCID-ZINC01702800