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NCID-ZINC02043552

 MMsINC code: MMs02379388
Type: Neutral
Formula: C16H12N2O3
SMILES:   OC1(c2c(-c3[n+]([O-])c4c([n+]([O-])c13)cccc4)cccc2)C
InChI:   InChI=1/C16H12N2O3/c1-16(19)11-7-3-2-6-10(11)14-15(16)18(21)13-9-5-4-8-12(13)17(14)20/h2-9,19H,1H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=90.5627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.283 g/mol  logS: -4.11939  SlogP: 1.6543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353944  Sterimol/B1: 2.30289  Sterimol/B2: 2.41719  Sterimol/B3: 4.19334
  Sterimol/B4: 6.99077  Sterimol/L: 14.0977 
 
 Surface and Volume Properties
  Accessible surface: 466.831  Positive charged surface: 235.763  Negative charged surface: 225.658  Volume: 250.875
  Hydrophobic surface: 361.052  Hydrophilic surface: 105.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.