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PUBCHEM-ZINC05687142

 MMsINC code: MMs03348481
Type: Neutral
Formula: C16H14ClFN5O+
SMILES:   Clc1cc(-[n+]2c3n[nH]c(c3c(OC)c3c2[nH]nc3C)C)ccc1F
InChI:   InChI=1/C16H13ClFN5O/c1-7-12-14(24-3)13-8(2)20-22-16(13)23(15(12)21-19-7)9-4-5-11(18)10(17)6-9/h4-6H,1-3H3,(H,19,20,21,22)/p+1

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Potential Energy
Epot(MMFF94)=118.946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.773 g/mol  logS: -6.09365  SlogP: 3.13384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848367  Sterimol/B1: 2.60522  Sterimol/B2: 3.56761  Sterimol/B3: 4.16114
  Sterimol/B4: 8.69021  Sterimol/L: 14.4205 
 
 Surface and Volume Properties
  Accessible surface: 537.233  Positive charged surface: 296.864  Negative charged surface: 230.809  Volume: 297.5
  Hydrophobic surface: 422.473  Hydrophilic surface: 114.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs03348482
PUBCHEM-ZINC05687142