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CHEMBLOCK-ZINC00220980

 MMsINC code: MMs00502782
Type: Neutral
Formula: C18H10N2O4
SMILES:   O=C1N(C(=O)c2c1cc1c(c2)cccc1)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C18H10N2O4/c21-17-15-8-11-4-1-2-5-12(11)9-16(15)18(22)19(17)13-6-3-7-14(10-13)20(23)24/h1-10H

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Potential Energy
Epot(MMFF94)=99.9034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.288 g/mol  logS: -6.4267  SlogP: 3.5486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000453306  Sterimol/B1: 2.1259  Sterimol/B2: 2.23979  Sterimol/B3: 3.78914
  Sterimol/B4: 5.24027  Sterimol/L: 16.8827 
 
 Surface and Volume Properties
  Accessible surface: 517.958  Positive charged surface: 216.681  Negative charged surface: 290.206  Volume: 276.375
  Hydrophobic surface: 366.157  Hydrophilic surface: 151.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.