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PUBCHEM-ZINC06258299

 MMsINC code: MMs03644011
Type: Neutral
Formula: C12H16N3OS+
SMILES:   s1c2CCCCc2c2c1nc[n+](CCO)c2N
InChI:   InChI=1/C12H15N3OS/c13-11-10-8-3-1-2-4-9(8)17-12(10)14-7-15(11)5-6-16/h7,13,16H,1-6H2/p+1

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Potential Energy
Epot(MMFF94)=64.1968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.346 g/mol  logS: -3.3407  SlogP: 1.30344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573804  Sterimol/B1: 2.62249  Sterimol/B2: 2.97606  Sterimol/B3: 3.37769
  Sterimol/B4: 5.89255  Sterimol/L: 13.6769 
 
 Surface and Volume Properties
  Accessible surface: 445.018  Positive charged surface: 325.996  Negative charged surface: 113.351  Volume: 231.375
  Hydrophobic surface: 301.611  Hydrophilic surface: 143.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03644012
PUBCHEM-ZINC06258299