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NIH-ZINC04039475

 MMsINC code: MMs02528419
Type: Neutral
Formula: C21H20Cl2N6O4
SMILES:   Clc1cc(Cl)ccc1Cn1c2c(nc1NCCNC(=O)c1occc1)N(C)C(=O)N(C)C2=O
InChI:   InChI=1/C21H20Cl2N6O4/c1-27-17-16(19(31)28(2)21(27)32)29(11-12-5-6-13(22)10-14(12)23)20(26-17)25-8-7-24-18(30)15-4-3-9-33-15/h3-6,9-10H,7-8,11H2,1-2H3,(H,24,30)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.3343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.335 g/mol  logS: -6.01505  SlogP: 3.5813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490281  Sterimol/B1: 2.1849  Sterimol/B2: 3.95224  Sterimol/B3: 4.62368
  Sterimol/B4: 11.5931  Sterimol/L: 19.6347 
 
 Surface and Volume Properties
  Accessible surface: 732.85  Positive charged surface: 434.19  Negative charged surface: 298.66  Volume: 418.75
  Hydrophobic surface: 576.464  Hydrophilic surface: 156.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.