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PUBCHEM-ZINC03196691

 MMsINC code: MMs03007181
Type: Neutral
Formula: C11H13N3OS
SMILES:   s1c2CCCc2c2c1ncnc2NCCO
InChI:   InChI=1/C11H13N3OS/c15-5-4-12-10-9-7-2-1-3-8(7)16-11(9)14-6-13-10/h6,15H,1-5H2,(H,12,13,14)

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Potential Energy
Epot(MMFF94)=54.3414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.311 g/mol  logS: -3.03144  SlogP: 1.58414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511333  Sterimol/B1: 2.38493  Sterimol/B2: 2.78428  Sterimol/B3: 2.95216
  Sterimol/B4: 7.91803  Sterimol/L: 12.0743 
 
 Surface and Volume Properties
  Accessible surface: 436.697  Positive charged surface: 320.978  Negative charged surface: 109.904  Volume: 216.125
  Hydrophobic surface: 306.574  Hydrophilic surface: 130.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.