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ASINEX-ZINC03878519

 MMsINC code: MMs00291324
Type: Neutral
Formula: C13H17N3O6
SMILES:   O(C(C)C)C(=O)CCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C13H17N3O6/c1-9(2)22-13(17)4-3-7-14-11-6-5-10(15(18)19)8-12(11)16(20)21/h5-6,8-9,14H,3-4,7H2,1-2H3

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Potential Energy
Epot(MMFF94)=78.8973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.294 g/mol  logS: -3.90808  SlogP: 2.6467  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0254376  Sterimol/B1: 2.5059  Sterimol/B2: 3.43493  Sterimol/B3: 4.18937
  Sterimol/B4: 5.87871  Sterimol/L: 18.8436 
 
 Surface and Volume Properties
  Accessible surface: 565.459  Positive charged surface: 295.54  Negative charged surface: 269.919  Volume: 273.875
  Hydrophobic surface: 324.002  Hydrophilic surface: 241.457
 
 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.