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CHEMBRIDGE-ZINC03880397

 MMsINC code: MMs00756382
Type: Neutral
Formula: C13H12N4O5
SMILES:   O1CCN(CC1)c1c2ncccc2c([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C13H12N4O5/c18-16(19)10-8-11(17(20)21)13(15-4-6-22-7-5-15)12-9(10)2-1-3-14-12/h1-3,8H,4-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.47 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.262 g/mol  logS: -3.77277  SlogP: 1.8878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122108  Sterimol/B1: 2.55053  Sterimol/B2: 3.5522  Sterimol/B3: 3.60341
  Sterimol/B4: 8.72186  Sterimol/L: 12.3582 
 
 Surface and Volume Properties
  Accessible surface: 467.6  Positive charged surface: 267.981  Negative charged surface: 194.061  Volume: 248.5
  Hydrophobic surface: 299.891  Hydrophilic surface: 167.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.