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CHEMBLOCK-ZINC04632321

 MMsINC code: MMs00567394
Type: Neutral
Formula: C15H13F2N5+2
SMILES:   Fc1cc(cc(F)c1)C1[NH+]=C(Nc2[nH+]c3c(n12)cccc3)N
InChI:   InChI=1/C15H11F2N5/c16-9-5-8(6-10(17)7-9)13-20-14(18)21-15-19-11-3-1-2-4-12(11)22(13)15/h1-7,13H,(H3,18,19,20,21)/p+2/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-110.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.3 g/mol  logS: -4.88305  SlogP: 0.1968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198868  Sterimol/B1: 3.47453  Sterimol/B2: 3.57982  Sterimol/B3: 4.59057
  Sterimol/B4: 7.62831  Sterimol/L: 11.5873 
 
 Surface and Volume Properties
  Accessible surface: 493.909  Positive charged surface: 301.935  Negative charged surface: 191.974  Volume: 260.5
  Hydrophobic surface: 333.047  Hydrophilic surface: 160.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 5
  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


MMs00567395
CHEMBLOCK-ZINC04632321