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NCID-ZINC04773704

 MMsINC code: MMs02403428
Type: Neutral
Formula: C14H12N4O4
SMILES:   o1[n+]([O-])c2c(n1)c([N+](=O)[O-])ccc2N(CC)c1ccccc1
InChI:   InChI=1/C14H12N4O4/c1-2-16(10-6-4-3-5-7-10)12-9-8-11(17(19)20)13-14(12)18(21)22-15-13/h3-9H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.274 g/mol  logS: -5.04153  SlogP: 2.5274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214252  Sterimol/B1: 2.4705  Sterimol/B2: 3.42107  Sterimol/B3: 5.33456
  Sterimol/B4: 7.87003  Sterimol/L: 13.854 
 
 Surface and Volume Properties
  Accessible surface: 483.995  Positive charged surface: 208.603  Negative charged surface: 275.393  Volume: 257.875
  Hydrophobic surface: 307.78  Hydrophilic surface: 176.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.