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ENAMINE-ZINC04864799

 MMsINC code: MMs01559426
Type: Neutral
Formula: C16H12N2O4
SMILES:   O1C(=O)/C(/N=C1C)=C/c1cc(ccc1)\C=C/1\N=C(OC\1=O)C
InChI:   InChI=1/C16H12N2O4/c1-9-17-13(15(19)21-9)7-11-4-3-5-12(6-11)8-14-16(20)22-10(2)18-14/h3-8H,1-2H3/b13-7-,14-8-

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Potential Energy
Epot(MMFF94)=93.3169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.282 g/mol  logS: -5.20806  SlogP: 2.3188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00782934  Sterimol/B1: 2.38357  Sterimol/B2: 2.50816  Sterimol/B3: 2.62287
  Sterimol/B4: 8.06445  Sterimol/L: 15.8372 
 
 Surface and Volume Properties
  Accessible surface: 531.399  Positive charged surface: 288.048  Negative charged surface: 243.352  Volume: 266.375
  Hydrophobic surface: 359.611  Hydrophilic surface: 171.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.