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MAYBRIDGE-ZINC04337097

 MMsINC code: MMs02169044
Type: Neutral
Formula: C15H15ClF3N5O
SMILES:   Clc1ccc(cc1NC(NC=1NC(=O)C=C(N=1)CCC)=N)C(F)(F)F
InChI:   InChI=1/C15H15ClF3N5O/c1-2-3-9-7-12(25)23-14(21-9)24-13(20)22-11-6-8(15(17,18)19)4-5-10(11)16/h4-7H,2-3H2,1H3,(H4,20,21,22,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.9562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.766 g/mol  logS: -5.57496  SlogP: 3.77637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767495  Sterimol/B1: 1.969  Sterimol/B2: 3.02724  Sterimol/B3: 4.8263
  Sterimol/B4: 8.65068  Sterimol/L: 14.5447 
 
 Surface and Volume Properties
  Accessible surface: 559.039  Positive charged surface: 272.745  Negative charged surface: 286.294  Volume: 303.125
  Hydrophobic surface: 267.375  Hydrophilic surface: 291.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: no related molecules available.