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PEAKDALE-ZINC01736364

 MMsINC code: MMs02614056
Type: Neutral
Formula: C17H16F3N5O
SMILES:   FC(F)(F)Oc1ccc(cc1)-c1cnc(nc1)NCCCn1ccnc1
InChI:   InChI=1/C17H16F3N5O/c18-17(19,20)26-15-4-2-13(3-5-15)14-10-23-16(24-11-14)22-6-1-8-25-9-7-21-12-25/h2-5,7,9-12H,1,6,8H2,(H,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.343 g/mol  logS: -4.79599  SlogP: 4.4272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163446  Sterimol/B1: 2.7465  Sterimol/B2: 3.48369  Sterimol/B3: 3.73321
  Sterimol/B4: 5.21228  Sterimol/L: 22.2239 
 
 Surface and Volume Properties
  Accessible surface: 610.514  Positive charged surface: 371.966  Negative charged surface: 227.477  Volume: 315.25
  Hydrophobic surface: 402.751  Hydrophilic surface: 207.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.