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NIH-ZINC04004828

 MMsINC code: MMs02526804
Type: Neutral
Formula: C24H18ClN5O2
SMILES:   Clc1ccccc1-c1noc(C)c1C(=O)Nc1cc(ccc1C)-c1nc2n(c1)C=CC=N2
InChI:   InChI=1/C24H18ClN5O2/c1-14-8-9-16(20-13-30-11-5-10-26-24(30)28-20)12-19(14)27-23(31)21-15(2)32-29-22(21)17-6-3-4-7-18(17)25/h3-13H,1-2H3,(H,27,31)

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Potential Energy
Epot(MMFF94)=127.375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.894 g/mol  logS: -7.67795  SlogP: 5.91424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136238  Sterimol/B1: 2.53616  Sterimol/B2: 2.64743  Sterimol/B3: 6.43908
  Sterimol/B4: 10.3686  Sterimol/L: 17.1506 
 
 Surface and Volume Properties
  Accessible surface: 699.495  Positive charged surface: 353.067  Negative charged surface: 346.427  Volume: 403
  Hydrophobic surface: 571.934  Hydrophilic surface: 127.561
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.