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NCID-ZINC01604597

 MMsINC code: MMs02257034
Type: Neutral
Formula: C10H12N4S
SMILES:   S=C1NC=Nc2n(ncc12)C1CCCC1
InChI:   InChI=1/C10H12N4S/c15-10-8-5-13-14(7-3-1-2-4-7)9(8)11-6-12-10/h5-7H,1-4H2,(H,11,12,15)

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Potential Energy
Epot(MMFF94)=31.8933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.3 g/mol  logS: -2.93824  SlogP: 2.0322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986452  Sterimol/B1: 2.50327  Sterimol/B2: 3.36777  Sterimol/B3: 3.46624
  Sterimol/B4: 6.19481  Sterimol/L: 12.741 
 
 Surface and Volume Properties
  Accessible surface: 422.828  Positive charged surface: 279.142  Negative charged surface: 143.686  Volume: 205.25
  Hydrophobic surface: 270.973  Hydrophilic surface: 151.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.