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CHEMBRIDGE-ZINC03880488

 MMsINC code: MMs00756431
Type: Neutral
Formula: C14H20N4O5
SMILES:   OCCNc1cc(N2CCCCCC2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C14H20N4O5/c19-8-5-15-11-9-13(16-6-3-1-2-4-7-16)14(18(22)23)10-12(11)17(20)21/h9-10,15,19H,1-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.337 g/mol  logS: -3.44259  SlogP: 2.2876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105566  Sterimol/B1: 3.83583  Sterimol/B2: 4.0138  Sterimol/B3: 4.77699
  Sterimol/B4: 6.01537  Sterimol/L: 14.1071 
 
 Surface and Volume Properties
  Accessible surface: 532.192  Positive charged surface: 335.374  Negative charged surface: 196.818  Volume: 286.75
  Hydrophobic surface: 328.82  Hydrophilic surface: 203.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.