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KEYORGANICS-ZINC01384347

 MMsINC code: MMs02095282
Type: Neutral
Formula: C13H11N7OS
SMILES:   S1\C(=C/c2ccccc2-n2ncnc2)\C(=O)N=C1NC(N)=N
InChI:   InChI=1/C13H11N7OS/c14-12(15)19-13-18-11(21)10(22-13)5-8-3-1-2-4-9(8)20-7-16-6-17-20/h1-7H,(H4,14,15,18,19,21)/b10-5-

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Potential Energy
Epot(MMFF94)=57.0045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.345 g/mol  logS: -4.03708  SlogP: 0.72067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265291  Sterimol/B1: 2.34452  Sterimol/B2: 2.48859  Sterimol/B3: 3.18771
  Sterimol/B4: 8.57867  Sterimol/L: 15.4192 
 
 Surface and Volume Properties
  Accessible surface: 516.601  Positive charged surface: 311.404  Negative charged surface: 205.198  Volume: 268.75
  Hydrophobic surface: 219.932  Hydrophilic surface: 296.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02095283
KEYORGANICS-ZINC01384347