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NCID-ZINC01561626

 MMsINC code: MMs02223753
Type: Neutral
Formula: C12H15N5S
SMILES:   S=C1N=CNc2n(cnc12)CCCCCCC#N
InChI:   InChI=1/C12H15N5S/c13-6-4-2-1-3-5-7-17-9-16-10-11(17)14-8-15-12(10)18/h8-9H,1-5,7H2,(H,14,15,18)

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Potential Energy
Epot(MMFF94)=42.8417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.353 g/mol  logS: -3.68324  SlogP: 2.75288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544322  Sterimol/B1: 2.53035  Sterimol/B2: 3.06611  Sterimol/B3: 4.09045
  Sterimol/B4: 6.74347  Sterimol/L: 18.3273 
 
 Surface and Volume Properties
  Accessible surface: 512.807  Positive charged surface: 337.643  Negative charged surface: 175.164  Volume: 251.125
  Hydrophobic surface: 274.443  Hydrophilic surface: 238.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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: no related molecules available.