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ASINEX-ZINC04179141

 MMsINC code: MMs00315477
Type: Neutral
Formula: C12H16N4O5
SMILES:   OCCN1CCN(CC1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C12H16N4O5/c17-8-7-13-3-5-14(6-4-13)11-2-1-10(15(18)19)9-12(11)16(20)21/h1-2,9,17H,3-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.283 g/mol  logS: -2.73694  SlogP: 0.6173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080369  Sterimol/B1: 2.52162  Sterimol/B2: 3.63057  Sterimol/B3: 3.65014
  Sterimol/B4: 6.72993  Sterimol/L: 15.6761 
 
 Surface and Volume Properties
  Accessible surface: 489.77  Positive charged surface: 293.078  Negative charged surface: 196.692  Volume: 253.75
  Hydrophobic surface: 281.235  Hydrophilic surface: 208.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00315478
ASINEX-ZINC04179141