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NCID-ZINC06006732

 MMsINC code: MMs02516225
Type: Neutral
Formula: C16H10N2O4
SMILES:   OC1(N2C(=Nc3c1cccc3)C(=O)c1c2cccc1)C(O)=O
InChI:   InChI=1/C16H10N2O4/c19-13-9-5-1-4-8-12(9)18-14(13)17-11-7-3-2-6-10(11)16(18,22)15(20)21/h1-8,22H,(H,20,21)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=98.0373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.266 g/mol  logS: -3.82502  SlogP: 1.9743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636847  Sterimol/B1: 3.1741  Sterimol/B2: 4.2118  Sterimol/B3: 4.8213
  Sterimol/B4: 5.07366  Sterimol/L: 14.2188 
 
 Surface and Volume Properties
  Accessible surface: 473.976  Positive charged surface: 239.019  Negative charged surface: 234.957  Volume: 253.75
  Hydrophobic surface: 303.132  Hydrophilic surface: 170.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02516226
NCID-ZINC06006732