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IBS-ZINC02380684

 MMsINC code: MMs01847963
Type: Neutral
Formula: C13H12N6OS
SMILES:   Sc1nnc(n1\N=C/c1cc(O)ccc1)-c1n[nH]c(c1)C
InChI:   InChI=1/C13H12N6OS/c1-8-5-11(16-15-8)12-17-18-13(21)19(12)14-7-9-3-2-4-10(20)6-9/h2-7,20H,1H3,(H,15,16)(H,18,21)/b14-7-

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Potential Energy
Epot(MMFF94)=162.868 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: 0.241166  Sterimol/B1: 3.73063  Sterimol/B2: 4.76036  Sterimol/B3: 5.05534
  Sterimol/B4: 6.84104  Sterimol/L: 12.139 
 
 Surface and Volume Properties
  Accessible surface: 506.785  Positive charged surface: 281.583  Negative charged surface: 225.201  Volume: 263.375
  Hydrophobic surface: 278.965  Hydrophilic surface: 227.82
 
 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.