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ASINEX-ZINC03895919

 MMsINC code: MMs00292362
Type: Neutral
Formula: C13H17N3O6
SMILES:   O(C(=O)CCCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C
InChI:   InChI=1/C13H17N3O6/c1-22-13(17)5-3-2-4-8-14-11-7-6-10(15(18)19)9-12(11)16(20)21/h6-7,9,14H,2-5,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.294 g/mol  logS: -3.6572  SlogP: 2.6483  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0116766  Sterimol/B1: 2.47049  Sterimol/B2: 2.48311  Sterimol/B3: 4.18056
  Sterimol/B4: 5.14388  Sterimol/L: 20.1771 
 
 Surface and Volume Properties
  Accessible surface: 563.352  Positive charged surface: 321.995  Negative charged surface: 241.357  Volume: 270
  Hydrophobic surface: 353.789  Hydrophilic surface: 209.563
 
 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.