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NCID-ZINC01645458

 MMsINC code: MMs02286327
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-/m1/s1

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Potential Energy
Epot(MMFF94)=97.6723 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: 0.0638979  Sterimol/B1: 3.16383  Sterimol/B2: 4.22626  Sterimol/B3: 4.83834
  Sterimol/B4: 5.0727  Sterimol/L: 14.2192 
 
 Surface and Volume Properties
  Accessible surface: 474.079  Positive charged surface: 239.031  Negative charged surface: 235.049  Volume: 254.5
  Hydrophobic surface: 302.877  Hydrophilic surface: 171.202
 
 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


MMs02286328
NCID-ZINC01645458