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NCID-ZINC01648074

 MMsINC code: MMs02288374
Type: Neutral
Formula: C9H13N3O2S
SMILES:   S=C1N=C(N)C=CN1C1OC(CC1)CO
InChI:   InChI=1/C9H13N3O2S/c10-7-3-4-12(9(15)11-7)8-2-1-6(5-13)14-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,15)/t6-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.288 g/mol  logS: -2.35293  SlogP: -0.0448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117036  Sterimol/B1: 2.67445  Sterimol/B2: 3.55098  Sterimol/B3: 4.22111
  Sterimol/B4: 4.30161  Sterimol/L: 12.5499 
 
 Surface and Volume Properties
  Accessible surface: 406.866  Positive charged surface: 269.076  Negative charged surface: 137.79  Volume: 201
  Hydrophobic surface: 209.074  Hydrophilic surface: 197.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.