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KEYORGANICS-ZINC01404931

 MMsINC code: MMs02108848
Type: Neutral
Formula: C10H11N4S+
SMILES:   S(CC)c1[nH+]cc(n1C)C=C(C#N)C#N
InChI:   InChI=1/C10H10N4S/c1-3-15-10-13-7-9(14(10)2)4-8(5-11)6-12/h4,7H,3H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.66612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.292 g/mol  logS: -3.2057  SlogP: 1.74097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078766  Sterimol/B1: 2.78301  Sterimol/B2: 3.94298  Sterimol/B3: 4.07663
  Sterimol/B4: 4.49096  Sterimol/L: 14.4545 
 
 Surface and Volume Properties
  Accessible surface: 446.176  Positive charged surface: 290.808  Negative charged surface: 155.367  Volume: 214.25
  Hydrophobic surface: 176.18  Hydrophilic surface: 269.996
 
 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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Ions/Tautomers related molecules


MMs02108849
KEYORGANICS-ZINC01404931