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KEYORGANICS-ZINC04108748

 MMsINC code: MMs02124194
Type: Ionized
Formula: C10H16N3OS+
SMILES:   s1cc(nc1C)C[NH+]1CCN(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/p+1

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Potential Energy
Epot(MMFF94)=36.3201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.324 g/mol  logS: -0.35848  SlogP: -0.42518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746506  Sterimol/B1: 2.95999  Sterimol/B2: 3.0981  Sterimol/B3: 3.46031
  Sterimol/B4: 5.66278  Sterimol/L: 13.5596 
 
 Surface and Volume Properties
  Accessible surface: 443.113  Positive charged surface: 315.484  Negative charged surface: 127.628  Volume: 219.375
  Hydrophobic surface: 350.547  Hydrophilic surface: 92.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02124193
KEYORGANICS-ZINC04108748