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IBS-ZINC02345562

MMsINC code: MMs01838652

Type: Neutral
Formula: C17H19Cl2N5O3
SMILES:   Clc1cc(ccc1Cl)CN1C(=O)c2n(C)c(nc2N(C)C1=O)NCC(O)C
InChI:   InChI=1/C17H19Cl2N5O3/c1-9(25)7-20-16-21-14-13(22(16)2)15(26)24(17(27)23(14)3)8-10-4-5-11(18)12(19)6-10/h4-6,9,25H,7-8H2,1-3H3,(H,20,21)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=10.5153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.277 g/mol  logS: -4.44768  SlogP: 3.3574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081143  Sterimol/B1: 4.14681  Sterimol/B2: 4.83098  Sterimol/B3: 4.96322
  Sterimol/B4: 5.8782  Sterimol/L: 18.1376 
 
 Surface and Volume Properties
  Accessible surface: 649.643  Positive charged surface: 403.688  Negative charged surface: 245.955  Volume: 353.375
  Hydrophobic surface: 485.054  Hydrophilic surface: 164.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.