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CHEMDIV-ZINC06772792

 MMsINC code: MMs01020394
Type: Neutral
Formula: C20H21ClN4O3
SMILES:   Clc1ccccc1-n1nc(c2c1nc(cc2C(=O)NC(C(OCC)=O)C)C)C
InChI:   InChI=1/C20H21ClN4O3/c1-5-28-20(27)13(4)23-19(26)14-10-11(2)22-18-17(14)12(3)24-25(18)16-9-7-6-8-15(16)21/h6-10,13H,5H2,1-4H3,(H,23,26)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=105.742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.866 g/mol  logS: -5.93418  SlogP: 3.37214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648255  Sterimol/B1: 2.61812  Sterimol/B2: 4.7392  Sterimol/B3: 5.61458
  Sterimol/B4: 6.25956  Sterimol/L: 20.1967 
 
 Surface and Volume Properties
  Accessible surface: 684.745  Positive charged surface: 403.85  Negative charged surface: 276.027  Volume: 370.5
  Hydrophobic surface: 571.933  Hydrophilic surface: 112.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.