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MAYBRIDGE-ZINC01048897

 MMsINC code: MMs02157712
Type: Neutral
Formula: C18H20Cl2N4O3
SMILES:   Clc1cccc(Cl)c1-c1noc(C)c1C(=O)NC(=N)N1CC(OC(C1)C)C
InChI:   InChI=1/C18H20Cl2N4O3/c1-9-7-24(8-10(2)26-9)18(21)22-17(25)14-11(3)27-23-16(14)15-12(19)5-4-6-13(15)20/h4-6,9-10H,7-8H2,1-3H3,(H2,21,22,25)/t9-,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.289 g/mol  logS: -5.62371  SlogP: 3.73059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192865  Sterimol/B1: 2.41267  Sterimol/B2: 3.96418  Sterimol/B3: 5.43663
  Sterimol/B4: 9.67753  Sterimol/L: 13.2647 
 
 Surface and Volume Properties
  Accessible surface: 635.943  Positive charged surface: 337.543  Negative charged surface: 298.399  Volume: 361.25
  Hydrophobic surface: 503.128  Hydrophilic surface: 132.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.