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NIH-ZINC02959783

 MMsINC code: MMs02525164
Type: Neutral
Formula: C10H11N3O2S
SMILES:   S=C1Nc2ncccc2C(=O)N1CCOC
InChI:   InChI=1/C10H11N3O2S/c1-15-6-5-13-9(14)7-3-2-4-11-8(7)12-10(13)16/h2-4H,5-6H2,1H3,(H,11,12,16)

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Potential Energy
Epot(MMFF94)=29.2223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.283 g/mol  logS: -2.26263  SlogP: 0.8806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133286  Sterimol/B1: 2.34594  Sterimol/B2: 3.68794  Sterimol/B3: 4.67408
  Sterimol/B4: 5.45497  Sterimol/L: 12.7982 
 
 Surface and Volume Properties
  Accessible surface: 423.544  Positive charged surface: 298.978  Negative charged surface: 124.566  Volume: 210.875
  Hydrophobic surface: 284.214  Hydrophilic surface: 139.33
 
 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.