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CHEMBRIDGE-ZINC04150992

 MMsINC code: MMs00763584
Type: Neutral
Formula: C14H13N5O5
SMILES:   OCCN(N=Nc1cc([N+](=O)[O-])ccc1)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C14H13N5O5/c20-8-7-17(12-4-2-6-14(10-12)19(23)24)16-15-11-3-1-5-13(9-11)18(21)22/h1-6,9-10,20H,7-8H2/b16-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.288 g/mol  logS: -4.42847  SlogP: 3.0006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291466  Sterimol/B1: 3.03878  Sterimol/B2: 3.13447  Sterimol/B3: 3.64608
  Sterimol/B4: 7.6646  Sterimol/L: 16.15 
 
 Surface and Volume Properties
  Accessible surface: 554.827  Positive charged surface: 258.622  Negative charged surface: 296.205  Volume: 280.875
  Hydrophobic surface: 351.71  Hydrophilic surface: 203.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.