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PUBCHEM-ZINC06091432

 MMsINC code: MMs03537438
Type: Neutral
Formula: C9H10ClN5S
SMILES:   Clc1sc(cn1)CN1CCCN=C1NC#N
InChI:   InChI=1/C9H10ClN5S/c10-8-13-4-7(16-8)5-15-3-1-2-12-9(15)14-6-11/h4H,1-3,5H2,(H,12,14)

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Potential Energy
Epot(MMFF94)=-17.9635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.733 g/mol  logS: -2.50353  SlogP: 1.69528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240172  Sterimol/B1: 3.36539  Sterimol/B2: 4.20719  Sterimol/B3: 4.8854
  Sterimol/B4: 5.29716  Sterimol/L: 12.1479 
 
 Surface and Volume Properties
  Accessible surface: 435.111  Positive charged surface: 242.444  Negative charged surface: 192.667  Volume: 218.875
  Hydrophobic surface: 288.504  Hydrophilic surface: 146.607
 
 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.