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ENAMINE-ZINC03280969

 MMsINC code: MMs01347857
Type: Neutral
Formula: C18H11N3O4
SMILES:   O=C1N(C(=O)c2c3c1ccc([N+](=O)[O-])c3ccc2)c1ccc(N)cc1
InChI:   InChI=1/C18H11N3O4/c19-10-4-6-11(7-5-10)20-17(22)13-3-1-2-12-15(21(24)25)9-8-14(16(12)13)18(20)23/h1-9H,19H2

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Potential Energy
Epot(MMFF94)=125.397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.303 g/mol  logS: -6.14758  SlogP: 3.1308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403186  Sterimol/B1: 2.43502  Sterimol/B2: 3.02103  Sterimol/B3: 3.69513
  Sterimol/B4: 7.25888  Sterimol/L: 16.3891 
 
 Surface and Volume Properties
  Accessible surface: 516.329  Positive charged surface: 247.361  Negative charged surface: 258.558  Volume: 284.125
  Hydrophobic surface: 322.391  Hydrophilic surface: 193.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.