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IFLAB-ZINC00127471

 MMsINC code: MMs01974545
Type: Neutral
Formula: C18H11N3O4
SMILES:   O=C1Nc2c3c1cccc3c(NC(=O)c1cc([N+](=O)[O-])ccc1)cc2
InChI:   InChI=1/C18H11N3O4/c22-17(10-3-1-4-11(9-10)21(24)25)19-14-7-8-15-16-12(14)5-2-6-13(16)18(23)20-15/h1-9H,(H,19,22)(H,20,23)

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Potential Energy
Epot(MMFF94)=116.856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.303 g/mol  logS: -6.34747  SlogP: 3.566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164185  Sterimol/B1: 2.11282  Sterimol/B2: 3.34035  Sterimol/B3: 3.4731
  Sterimol/B4: 6.58544  Sterimol/L: 17.6556 
 
 Surface and Volume Properties
  Accessible surface: 534.443  Positive charged surface: 241.045  Negative charged surface: 283.663  Volume: 288.125
  Hydrophobic surface: 333.945  Hydrophilic surface: 200.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.