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ASINEX-ZINC02994860

 MMsINC code: MMs00282933
Type: Neutral
Formula: C9H12N4OS
SMILES:   s1ccnc1NC(=O)CN(CCC#N)C
InChI:   InChI=1/C9H12N4OS/c1-13(5-2-3-10)7-8(14)12-9-11-4-6-15-9/h4,6H,2,5,7H2,1H3,(H,11,12,14)

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Potential Energy
Epot(MMFF94)=51.8724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.288 g/mol  logS: -1.21552  SlogP: 0.927084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424574  Sterimol/B1: 2.23481  Sterimol/B2: 2.48052  Sterimol/B3: 4.0222
  Sterimol/B4: 4.42484  Sterimol/L: 16.13 
 
 Surface and Volume Properties
  Accessible surface: 440.144  Positive charged surface: 300.05  Negative charged surface: 140.094  Volume: 207.25
  Hydrophobic surface: 285.409  Hydrophilic surface: 154.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.