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OTAVA-ZINC05372466

 MMsINC code: MMs02593347
Type: Neutral
Formula: C11H9N3OS
SMILES:   S\1C=2N(CCN=2)C(=O)/C/1=C/c1ncccc1
InChI:   InChI=1/C11H9N3OS/c15-10-9(7-8-3-1-2-4-12-8)16-11-13-5-6-14(10)11/h1-4,7H,5-6H2/b9-7-

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Potential Energy
Epot(MMFF94)=44.7942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.279 g/mol  logS: -2.12306  SlogP: 1.3675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010133  Sterimol/B1: 2.38002  Sterimol/B2: 2.38317  Sterimol/B3: 3.81306
  Sterimol/B4: 4.53021  Sterimol/L: 13.7171 
 
 Surface and Volume Properties
  Accessible surface: 427.916  Positive charged surface: 270.884  Negative charged surface: 157.032  Volume: 207.25
  Hydrophobic surface: 308.015  Hydrophilic surface: 119.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.