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CHEMBRIDGE-ZINC02996325

 MMsINC code: MMs00748446
Type: Tautomer
Formula: C9H16N4S
SMILES:   S=C(NCCCn1ccnc1)NCC
InChI:   InChI=1/C9H16N4S/c1-2-11-9(14)12-4-3-6-13-7-5-10-8-13/h5,7-8H,2-4,6H2,1H3,(H2,11,12,14)

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Potential Energy
Epot(MMFF94)=3.5556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.321 g/mol  logS: -1.64252  SlogP: 1.0236  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0456054  Sterimol/B1: 2.31676  Sterimol/B2: 3.54632  Sterimol/B3: 3.58477
  Sterimol/B4: 5.35942  Sterimol/L: 16.0604 
 
 Surface and Volume Properties
  Accessible surface: 458.272  Positive charged surface: 340.761  Negative charged surface: 117.511  Volume: 216
  Hydrophobic surface: 303.631  Hydrophilic surface: 154.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00748445
CHEMBRIDGE-ZINC02996325