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ENAMINE-ZINC03331750

 MMsINC code: MMs01377160
Type: Neutral
Formula: C15H13N7OS
SMILES:   s1c2n(nc(c2cc1C(=O)Nc1[nH]nnn1)C)Cc1ccccc1
InChI:   InChI=1/C15H13N7OS/c1-9-11-7-12(13(23)16-15-17-20-21-18-15)24-14(11)22(19-9)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H2,16,17,18,20,21,23)

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Potential Energy
Epot(MMFF94)=70.8054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.383 g/mol  logS: -4.73638  SlogP: 2.48632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619379  Sterimol/B1: 2.21364  Sterimol/B2: 2.87459  Sterimol/B3: 4.46763
  Sterimol/B4: 9.39957  Sterimol/L: 16.8258 
 
 Surface and Volume Properties
  Accessible surface: 561.37  Positive charged surface: 274.319  Negative charged surface: 247.491  Volume: 297.25
  Hydrophobic surface: 396.365  Hydrophilic surface: 165.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01377161
ENAMINE-ZINC03331750