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NCID-ZINC01715741

 MMsINC code: MMs02341522
Type: Tautomer
Formula: C21H29ClF3N7
SMILES:   Clc1ccc(NC(Nc2nc(cc(n2)NCCN(C(C)C)C(C)C)C)=N)cc1C(F)(F)F
InChI:   InChI=1/C21H29ClF3N7/c1-12(2)32(13(3)4)9-8-27-18-10-14(5)28-20(30-18)31-19(26)29-15-6-7-17(22)16(11-15)21(23,24)25/h6-7,10-13H,8-9H2,1-5H3,(H4,26,27,28,29,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.959 g/mol  logS: -6.37609  SlogP: 5.75819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297087  Sterimol/B1: 3.11322  Sterimol/B2: 3.22452  Sterimol/B3: 4.65918
  Sterimol/B4: 6.76438  Sterimol/L: 22.1833 
 
 Surface and Volume Properties
  Accessible surface: 740.694  Positive charged surface: 416.102  Negative charged surface: 324.592  Volume: 422.625
  Hydrophobic surface: 438.32  Hydrophilic surface: 302.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02341521
NCID-ZINC01715741