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CHEMBRIDGE-ZINC03878388

 MMsINC code: MMs00755880
Type: Neutral
Formula: C10H12N4O6
SMILES:   OCCCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N
InChI:   InChI=1/C10H12N4O6/c11-9-7(10(16)12-2-1-3-15)4-6(13(17)18)5-8(9)14(19)20/h4-5,15H,1-3,11H2,(H,12,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.228 g/mol  logS: -2.83158  SlogP: 0.1974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129699  Sterimol/B1: 2.41494  Sterimol/B2: 2.5283  Sterimol/B3: 4.55469
  Sterimol/B4: 5.53528  Sterimol/L: 15.9494 
 
 Surface and Volume Properties
  Accessible surface: 481.993  Positive charged surface: 255.245  Negative charged surface: 226.748  Volume: 228.5
  Hydrophobic surface: 194.834  Hydrophilic surface: 287.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.