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MAYBRIDGE-ZINC02151369

 MMsINC code: MMs02158777
Type: Neutral
Formula: C17H20Cl2N4O3
SMILES:   Clc1cccc(Cl)c1-c1noc(C)c1C(=O)NC(=O)NCCCN(C)C
InChI:   InChI=1/C17H20Cl2N4O3/c1-10-13(16(24)21-17(25)20-8-5-9-23(2)3)15(22-26-10)14-11(18)6-4-7-12(14)19/h4,6-7H,5,8-9H2,1-3H3,(H2,20,21,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.278 g/mol  logS: -4.6827  SlogP: 3.34792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707316  Sterimol/B1: 2.19745  Sterimol/B2: 4.51866  Sterimol/B3: 4.96548
  Sterimol/B4: 10.3598  Sterimol/L: 16.7719 
 
 Surface and Volume Properties
  Accessible surface: 660.299  Positive charged surface: 397.163  Negative charged surface: 263.137  Volume: 352.75
  Hydrophobic surface: 561.349  Hydrophilic surface: 98.95
 
 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: 1
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Ions/Tautomers related molecules


MMs02158778
MAYBRIDGE-ZINC02151369