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NCID-ZINC01687792

 MMsINC code: MMs02320458
Type: Neutral
Formula: C6H3ClF3N4+
SMILES:   Clc1nc(c2[nH]c[nH+]c2n1)C(F)(F)F
InChI:   InChI=1/C6H2ClF3N4/c7-5-13-3(6(8,9)10)2-4(14-5)12-1-11-2/h1H,(H,11,12,13,14)/p+1

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Potential Energy
Epot(MMFF94)=14.0677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.565 g/mol  logS: -3.99305  SlogP: 1.7557  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0369599  Sterimol/B1: 2.58598  Sterimol/B2: 2.58635  Sterimol/B3: 2.86327
  Sterimol/B4: 6.9272  Sterimol/L: 9.10336 
 
 Surface and Volume Properties
  Accessible surface: 349.354  Positive charged surface: 147.295  Negative charged surface: 202.059  Volume: 152.875
  Hydrophobic surface: 97.686  Hydrophilic surface: 251.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs02320459
NCID-ZINC01687792