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MAYBRIDGE-ZINC00073038

 MMsINC code: MMs02127631
Type: Neutral
Formula: C8H13FN6+2
SMILES:   Fc1ccc(NC(=[NH2+])NC(=[NH2+])NN)cc1
InChI:   InChI=1/C8H11FN6/c9-5-1-3-6(4-2-5)13-7(10)14-8(11)15-12/h1-4H,12H2,(H5,10,11,13,14,15)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-36.9822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.232 g/mol  logS: -2.39036  SlogP: -3.4793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506097  Sterimol/B1: 2.22149  Sterimol/B2: 3.33121  Sterimol/B3: 3.46407
  Sterimol/B4: 4.97304  Sterimol/L: 13.8131 
 
 Surface and Volume Properties
  Accessible surface: 422.884  Positive charged surface: 290.15  Negative charged surface: 132.735  Volume: 194.5
  Hydrophobic surface: 184.467  Hydrophilic surface: 238.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 5
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02127632
MAYBRIDGE-ZINC00073038