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NCID-ZINC05758135

 MMsINC code: MMs02494441
Type: Neutral
Formula: C13H12N6O5
SMILES:   O=C(NNc1ccc([N+](=O)[O-])cc1)NNc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H12N6O5/c20-13(16-14-9-1-5-11(6-2-9)18(21)22)17-15-10-3-7-12(8-4-10)19(23)24/h1-8,14-15H,(H2,16,17,20)

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Potential Energy
Epot(MMFF94)=127.644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.276 g/mol  logS: -4.22709  SlogP: 2.1562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000982476  Sterimol/B1: 2.1396  Sterimol/B2: 2.32715  Sterimol/B3: 3.77223
  Sterimol/B4: 6.48321  Sterimol/L: 19.0984 
 
 Surface and Volume Properties
  Accessible surface: 551.722  Positive charged surface: 219.097  Negative charged surface: 332.625  Volume: 273.375
  Hydrophobic surface: 287.415  Hydrophilic surface: 264.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.