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PUBCHEM-ZINC05940866

 MMsINC code: MMs03454119
Type: Ionized
Formula: C10H13N4S+
SMILES:   S(CCCC#N)c1nccc(c1)C(=[NH2+])N
InChI:   InChI=1/C10H12N4S/c11-4-1-2-6-15-9-7-8(10(12)13)3-5-14-9/h3,5,7H,1-2,6H2,(H3,12,13)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.52946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.308 g/mol  logS: -2.34895  SlogP: -0.058116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285066  Sterimol/B1: 2.27908  Sterimol/B2: 3.00314  Sterimol/B3: 3.03031
  Sterimol/B4: 4.86216  Sterimol/L: 16.4247 
 
 Surface and Volume Properties
  Accessible surface: 462.272  Positive charged surface: 325.095  Negative charged surface: 137.177  Volume: 216.25
  Hydrophobic surface: 210.329  Hydrophilic surface: 251.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs03454118
PUBCHEM-ZINC05940866