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NCID-ZINC05724018

 MMsINC code: MMs02490794
Type: Neutral
Formula: C26H21ClN6O6
SMILES:   Clc1cc2NC(=O)C(=Nc2cc1)/C(=C(/NNC(=O)c1ccncc1)\C(=O)Nc1ccccc
1OC)/C(OC)=O
InChI:   InChI=1/C26H21ClN6O6/c1-38-19-6-4-3-5-17(19)30-25(36)22(32-33-23(34)14-9-11-28-12-10-14)20(26(37)39-2)21-24(35)31-18-13-15(27)7-8-16(18)29-21/h3-13,32H,1-2H3,(H,30,36)(H,31,35)(H,33,34)/b22-20+

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Potential Energy
Epot(MMFF94)=172.141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 548.943 g/mol  logS: -6.3413  SlogP: 2.7686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108886  Sterimol/B1: 2.22734  Sterimol/B2: 3.68818  Sterimol/B3: 6.41684
  Sterimol/B4: 12.6716  Sterimol/L: 19.6843 
 
 Surface and Volume Properties
  Accessible surface: 836.335  Positive charged surface: 512.118  Negative charged surface: 324.217  Volume: 474
  Hydrophobic surface: 657.401  Hydrophilic surface: 178.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02490795
NCID-ZINC05724018