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CHEMBRIDGE-ZINC04247163

 MMsINC code: MMs00766502
Type: Ionized
Formula: C12H17N4O5+
SMILES:   O1CC[NH+](CC1)CCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C12H16N4O5/c17-15(18)10-1-2-11(12(9-10)16(19)20)13-3-4-14-5-7-21-8-6-14/h1-2,9,13H,3-8H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.291 g/mol  logS: -2.92678  SlogP: -0.17  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345075  Sterimol/B1: 2.68762  Sterimol/B2: 2.71382  Sterimol/B3: 3.64762
  Sterimol/B4: 6.57048  Sterimol/L: 16.5839 
 
 Surface and Volume Properties
  Accessible surface: 516.345  Positive charged surface: 305.863  Negative charged surface: 210.482  Volume: 260.75
  Hydrophobic surface: 316.557  Hydrophilic surface: 199.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00766501
CHEMBRIDGE-ZINC04247163