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ASINEX-ZINC04132096

 MMsINC code: MMs00308379
Type: Ionized
Formula: C11H19N4O2+
SMILES:   O=[N+]([O-])c1nc(n(c1)CC[NH+]1CCCCC1)C
InChI:   InChI=1/C11H18N4O2/c1-10-12-11(15(16)17)9-14(10)8-7-13-5-3-2-4-6-13/h9H,2-8H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.299 g/mol  logS: -1.60454  SlogP: 0.43492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724162  Sterimol/B1: 2.04322  Sterimol/B2: 2.8268  Sterimol/B3: 3.78126
  Sterimol/B4: 6.87527  Sterimol/L: 15.084 
 
 Surface and Volume Properties
  Accessible surface: 469.493  Positive charged surface: 312.779  Negative charged surface: 156.714  Volume: 236.25
  Hydrophobic surface: 318.294  Hydrophilic surface: 151.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00308378
ASINEX-ZINC04132096