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NCID-ZINC04772199

 MMsINC code: MMs02403010
Type: Neutral
Formula: C9H6N4S
SMILES:   S=C1N=CNc2c1cc1[nH]cnc1c2
InChI:   InChI=1/C9H6N4S/c14-9-5-1-7-8(12-3-11-7)2-6(5)10-4-13-9/h1-4H,(H,11,12)(H,10,13,14)

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Potential Energy
Epot(MMFF94)=35.9133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.241 g/mol  logS: -3.76071  SlogP: 1.6922  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.82391e-07  Sterimol/B1: 2.33262  Sterimol/B2: 2.33338  Sterimol/B3: 4.30047
  Sterimol/B4: 5.34893  Sterimol/L: 11.8972 
 
 Surface and Volume Properties
  Accessible surface: 367.029  Positive charged surface: 220.576  Negative charged surface: 146.453  Volume: 174.875
  Hydrophobic surface: 166.72  Hydrophilic surface: 200.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.