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PUBCHEM-ZINC02003894

 MMsINC code: MMs02845068
Type: Ionized
Formula: C17H20Cl2N5O3+
SMILES:   Clc1cc2N(C3=NC(=O)NC(=O)C3=Nc2cc1Cl)CC(O)C[NH+](CC)CC
InChI:   InChI=1/C17H19Cl2N5O3/c1-3-23(4-2)7-9(25)8-24-13-6-11(19)10(18)5-12(13)20-14-15(24)21-17(27)22-16(14)26/h5-6,9,25H,3-4,7-8H2,1-2H3,(H,22,26,27)/p+1/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=49.5851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.285 g/mol  logS: -4.73887  SlogP: 0.8198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644187  Sterimol/B1: 3.38576  Sterimol/B2: 3.48528  Sterimol/B3: 5.01123
  Sterimol/B4: 8.44905  Sterimol/L: 14.9041 
 
 Surface and Volume Properties
  Accessible surface: 631.576  Positive charged surface: 343.821  Negative charged surface: 287.755  Volume: 354.75
  Hydrophobic surface: 392.505  Hydrophilic surface: 239.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02845067
PUBCHEM-ZINC02003894