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ASINEX-ZINC00069343

 MMsINC code: MMs00068734
Type: Neutral
Formula: C13H15FN5+
SMILES:   Fc1ccc(NC(=[NH2+])Nc2nc(cc(n2)C)C)cc1
InChI:   InChI=1/C13H14FN5/c1-8-7-9(2)17-13(16-8)19-12(15)18-11-5-3-10(14)4-6-11/h3-7H,1-2H3,(H3,15,16,17,18,19)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-63.6337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.296 g/mol  logS: -3.85478  SlogP: 0.87164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271799  Sterimol/B1: 1.98566  Sterimol/B2: 2.36246  Sterimol/B3: 3.39233
  Sterimol/B4: 7.10137  Sterimol/L: 15.7541 
 
 Surface and Volume Properties
  Accessible surface: 501.115  Positive charged surface: 320.745  Negative charged surface: 180.369  Volume: 246.25
  Hydrophobic surface: 390.744  Hydrophilic surface: 110.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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


MMs00068735
ASINEX-ZINC00069343