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CHEMBLOCK-ZINC04457927

MMsINC code: MMs00551904

Type: Neutral
Formula: C21H15ClN4O3
SMILES:   Clc1ccc(N2N=C(C)\C(=C\c3cn[nH]c3-c3ccccc3)\C2=O)cc1C(O)=O
InChI:   InChI=1/C21H15ClN4O3/c1-12-16(9-14-11-23-24-19(14)13-5-3-2-4-6-13)20(27)26(25-12)15-7-8-18(22)17(10-15)21(28)29/h2-11H,1H3,(H,23,24)(H,28,29)/b16-9-

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Potential Energy
Epot(MMFF94)=125.389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.829 g/mol  logS: -5.99344  SlogP: 4.2344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522894  Sterimol/B1: 2.23894  Sterimol/B2: 2.47338  Sterimol/B3: 5.20919
  Sterimol/B4: 8.25768  Sterimol/L: 18.7684 
 
 Surface and Volume Properties
  Accessible surface: 643.711  Positive charged surface: 340.736  Negative charged surface: 302.974  Volume: 359.125
  Hydrophobic surface: 460.003  Hydrophilic surface: 183.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs00551905
CHEMBLOCK-ZINC04457927