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NCID-ZINC05722232

 MMsINC code: MMs02489160
Type: Neutral
Formula: C14H17N3S
SMILES:   S=C(N\N=C\1/CCCC/C/1=C/c1ccccc1)N
InChI:   InChI=1/C14H17N3S/c15-14(18)17-16-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2,(H3,15,17,18)/b12-10-,16-13+

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Potential Energy
Epot(MMFF94)=80.3602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.377 g/mol  logS: -4.01484  SlogP: 2.8332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122899  Sterimol/B1: 3.19538  Sterimol/B2: 3.5901  Sterimol/B3: 3.88584
  Sterimol/B4: 7.20369  Sterimol/L: 12.2985 
 
 Surface and Volume Properties
  Accessible surface: 463.516  Positive charged surface: 287.242  Negative charged surface: 176.274  Volume: 256.875
  Hydrophobic surface: 341.387  Hydrophilic surface: 122.129
 
 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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Ions/Tautomers related molecules: no related molecules available.