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NIH-ZINC04003947

 MMsINC code: MMs02526659
Type: Neutral
Formula: C24H18ClN5O2
SMILES:   Clc1ccccc1-c1noc(C)c1C(=O)Nc1cc(ccc1)-c1nc2n(C=CC=N2)c1C
InChI:   InChI=1/C24H18ClN5O2/c1-14-21(28-24-26-11-6-12-30(14)24)16-7-5-8-17(13-16)27-23(31)20-15(2)32-29-22(20)18-9-3-4-10-19(18)25/h3-13H,1-2H3,(H,27,31)

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Potential Energy
Epot(MMFF94)=127.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.894 g/mol  logS: -7.83087  SlogP: 5.91424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131269  Sterimol/B1: 2.66123  Sterimol/B2: 4.83256  Sterimol/B3: 6.0814
  Sterimol/B4: 7.6304  Sterimol/L: 16.4973 
 
 Surface and Volume Properties
  Accessible surface: 695.745  Positive charged surface: 355.086  Negative charged surface: 340.659  Volume: 402.25
  Hydrophobic surface: 566.984  Hydrophilic surface: 128.761
 
 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.