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ASINEX-ZINC00368329

 MMsINC code: MMs00125178
Type: Neutral
Formula: C13H10N4O2S
SMILES:   s1ccnc1NC(=O)CN1C=Nc2c(cccc2)C1=O
InChI:   InChI=1/C13H10N4O2S/c18-11(16-13-14-5-6-20-13)7-17-8-15-10-4-2-1-3-9(10)12(17)19/h1-6,8H,7H2,(H,14,16,18)

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Potential Energy
Epot(MMFF94)=43.2347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.315 g/mol  logS: -3.44954  SlogP: 1.8974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827926  Sterimol/B1: 2.79629  Sterimol/B2: 3.13542  Sterimol/B3: 4.44309
  Sterimol/B4: 5.42899  Sterimol/L: 16.1927 
 
 Surface and Volume Properties
  Accessible surface: 492.937  Positive charged surface: 289.994  Negative charged surface: 202.943  Volume: 244.25
  Hydrophobic surface: 351.291  Hydrophilic surface: 141.646
 
 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.