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CHEMBRIDGE-ZINC03878916

 MMsINC code: MMs00756048
Type: Neutral
Formula: C12H15N3O6
SMILES:   O(C(=O)CCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CC
InChI:   InChI=1/C12H15N3O6/c1-2-21-12(16)4-3-7-13-10-6-5-9(14(17)18)8-11(10)15(19)20/h5-6,8,13H,2-4,7H2,1H3

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Potential Energy
Epot(MMFF94)=75.1666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.267 g/mol  logS: -3.58087  SlogP: 2.2582  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0119166  Sterimol/B1: 2.44007  Sterimol/B2: 2.51486  Sterimol/B3: 3.57529
  Sterimol/B4: 5.76516  Sterimol/L: 18.9574 
 
 Surface and Volume Properties
  Accessible surface: 539.731  Positive charged surface: 285.659  Negative charged surface: 254.072  Volume: 254.875
  Hydrophobic surface: 311.256  Hydrophilic surface: 228.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.