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ASINEX-ZINC04247094

 MMsINC code: MMs00321551
Type: Neutral
Formula: C15H17N3O6
SMILES:   O(C(=O)CCCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CC#C
InChI:   InChI=1/C15H17N3O6/c1-2-10-24-15(19)6-4-3-5-9-16-13-8-7-12(17(20)21)11-14(13)18(22)23/h1,7-8,11,16H,3-6,9-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.316 g/mol  logS: -4.57585  SlogP: 2.65171  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00943123  Sterimol/B1: 2.42369  Sterimol/B2: 2.55313  Sterimol/B3: 3.2398
  Sterimol/B4: 6.19376  Sterimol/L: 22.287 
 
 Surface and Volume Properties
  Accessible surface: 614.889  Positive charged surface: 295.676  Negative charged surface: 319.213  Volume: 300.25
  Hydrophobic surface: 379.78  Hydrophilic surface: 235.109
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.