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IBS-ZINC05456988

 MMsINC code: MMs01950028
Type: Neutral
Formula: C13H12N6OS
SMILES:   Sc1nnc(n1\N=C\c1ccc(O)cc1)-c1[nH]nc(c1)C
InChI:   InChI=1/C13H12N6OS/c1-8-6-11(16-15-8)12-17-18-13(21)19(12)14-7-9-2-4-10(20)5-3-9/h2-7,20H,1H3,(H,15,16)(H,18,21)/b14-7+

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Potential Energy
Epot(MMFF94)=83.8762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.346 g/mol  logS: -4.54619  SlogP: 1.85312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851598  Sterimol/B1: 2.25214  Sterimol/B2: 3.72114  Sterimol/B3: 3.9057
  Sterimol/B4: 9.38541  Sterimol/L: 15.0977 
 
 Surface and Volume Properties
  Accessible surface: 538.845  Positive charged surface: 280.383  Negative charged surface: 258.462  Volume: 267.25
  Hydrophobic surface: 334.707  Hydrophilic surface: 204.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.