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ASINEX-ZINC00242027

 MMsINC code: MMs00097487
Type: Ionized
Formula: C11H13N4O2S+
SMILES:   s1c2cc([N+](=O)[O-])ccc2nc1N1CC[NH2+]CC1
InChI:   InChI=1/C11H12N4O2S/c16-15(17)8-1-2-9-10(7-8)18-11(13-9)14-5-3-12-4-6-14/h1-2,7,12H,3-6H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.317 g/mol  logS: -3.28076  SlogP: 0.5879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309186  Sterimol/B1: 2.92432  Sterimol/B2: 2.97053  Sterimol/B3: 3.21892
  Sterimol/B4: 4.97023  Sterimol/L: 15.0019 
 
 Surface and Volume Properties
  Accessible surface: 458.659  Positive charged surface: 289.042  Negative charged surface: 169.617  Volume: 233.125
  Hydrophobic surface: 285.104  Hydrophilic surface: 173.555
 
 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:


MMs00097486
ASINEX-ZINC00242027