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KEYORGANICS-ZINC04108748

 MMsINC code: MMs02124193
Type: Neutral
Formula: C10H15N3OS
SMILES:   s1cc(nc1C)CN1CCN(CC1)C=O
InChI:   InChI=1/C10H15N3OS/c1-9-11-10(7-15-9)6-12-2-4-13(8-14)5-3-12/h7-8H,2-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.316 g/mol  logS: -0.38287  SlogP: 0.99192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079872  Sterimol/B1: 3.03481  Sterimol/B2: 3.04923  Sterimol/B3: 3.67561
  Sterimol/B4: 5.58618  Sterimol/L: 13.3921 
 
 Surface and Volume Properties
  Accessible surface: 435.846  Positive charged surface: 308.564  Negative charged surface: 127.282  Volume: 215.75
  Hydrophobic surface: 362.017  Hydrophilic surface: 73.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02124194
KEYORGANICS-ZINC04108748