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KEYORGANICS-ZINC04024518

 MMsINC code: MMs02116851
Type: Neutral
Formula: C13H12N2O3
SMILES:   Oc1n(ncc1C(=O)\C=C(\O)/C)-c1ccccc1
InChI:   InChI=1/C13H12N2O3/c1-9(16)7-12(17)11-8-14-15(13(11)18)10-5-3-2-4-6-10/h2-8,16,18H,1H3/b9-7-

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Potential Energy
Epot(MMFF94)=77.7862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.25 g/mol  logS: -1.98027  SlogP: 2.2224  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0178899  Sterimol/B1: 2.45786  Sterimol/B2: 2.82938  Sterimol/B3: 3.27557
  Sterimol/B4: 4.02914  Sterimol/L: 16.083 
 
 Surface and Volume Properties
  Accessible surface: 465.899  Positive charged surface: 252.691  Negative charged surface: 213.208  Volume: 228.125
  Hydrophobic surface: 353.824  Hydrophilic surface: 112.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02116854
KEYORGANICS-ZINC04024518


MMs02116855
KEYORGANICS-ZINC04024518


MMs02116852
KEYORGANICS-ZINC04024518


MMs02116853
KEYORGANICS-ZINC04024518