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OTAVA-ZINC04170571

 MMsINC code: MMs02583110
Type: Neutral
Formula: C10H12N3S+
SMILES:   S1C(Cc2ccccc2)C(=[NH2+])NC1=N
InChI:   InChI=1/C10H11N3S/c11-9-8(14-10(12)13-9)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H3,11,12,13)/p+1/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=-1.67233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.293 g/mol  logS: -3.5536  SlogP: 0.02644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846647  Sterimol/B1: 3.11011  Sterimol/B2: 3.11128  Sterimol/B3: 3.28216
  Sterimol/B4: 5.35334  Sterimol/L: 12.1445 
 
 Surface and Volume Properties
  Accessible surface: 403.525  Positive charged surface: 247.225  Negative charged surface: 156.3  Volume: 199.375
  Hydrophobic surface: 212.089  Hydrophilic surface: 191.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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


MMs02583111
OTAVA-ZINC04170571