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PUBCHEM-ZINC06095256

 MMsINC code: MMs03541316
Type: Ionized
Formula: C19H17Cl2N6O+
SMILES:   Clc1ccccc1C1=NCc2nc(nn2-c2c1cc(Cl)cc2)C(=O)NCC[NH3+]
InChI:   InChI=1/C19H16Cl2N6O/c20-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)21)24-10-16-25-18(26-27(15)16)19(28)23-8-7-22/h1-6,9H,7-8,10,22H2,(H,23,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.292 g/mol  logS: -4.93655  SlogP: 2.1632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675801  Sterimol/B1: 2.097  Sterimol/B2: 4.02419  Sterimol/B3: 4.76897
  Sterimol/B4: 8.65531  Sterimol/L: 18.1667 
 
 Surface and Volume Properties
  Accessible surface: 662.599  Positive charged surface: 382.539  Negative charged surface: 280.06  Volume: 362.625
  Hydrophobic surface: 473.564  Hydrophilic surface: 189.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03541315
PUBCHEM-ZINC06095256