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PUBCHEM-ZINC05771313

 MMsINC code: MMs03381798
Type: Ionized
Formula: C16H19N6OS+
SMILES:   s1ccnc1NC(=O)C[NH+]1CCC(n2nnc3c2cccc3)CC1
InChI:   InChI=1/C16H18N6OS/c23-15(18-16-17-7-10-24-16)11-21-8-5-12(6-9-21)22-14-4-2-1-3-13(14)19-20-22/h1-4,7,10,12H,5-6,8-9,11H2,(H,17,18,23)/p+1

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Potential Energy
Epot(MMFF94)=36.5574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.435 g/mol  logS: -2.94435  SlogP: 0.8418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478959  Sterimol/B1: 2.75464  Sterimol/B2: 3.69266  Sterimol/B3: 4.28127
  Sterimol/B4: 4.37466  Sterimol/L: 19.9499 
 
 Surface and Volume Properties
  Accessible surface: 588.873  Positive charged surface: 366.238  Negative charged surface: 222.635  Volume: 317.25
  Hydrophobic surface: 446.904  Hydrophilic surface: 141.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs03381797
PUBCHEM-ZINC05771313