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CHEMBLOCK-ZINC04783916

 MMsINC code: MMs00579552
Type: Ionized
Formula: C13H15N4O2S+
SMILES:   s1cc(nc1N1CC[NH2+]CC1)-c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H14N4O2S/c18-17(19)11-3-1-10(2-4-11)12-9-20-13(15-12)16-7-5-14-6-8-16/h1-4,9,14H,5-8H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.355 g/mol  logS: -3.86046  SlogP: 1.1017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264198  Sterimol/B1: 3.21638  Sterimol/B2: 3.26885  Sterimol/B3: 3.54369
  Sterimol/B4: 5.61379  Sterimol/L: 16.1652 
 
 Surface and Volume Properties
  Accessible surface: 502.909  Positive charged surface: 305.826  Negative charged surface: 197.083  Volume: 262.5
  Hydrophobic surface: 339.782  Hydrophilic surface: 163.127
 
 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:


MMs00579551
CHEMBLOCK-ZINC04783916