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CHEMBRIDGE-ZINC01132901

 MMsINC code: MMs00667681
Type: Ionized
Formula: C17H20ClN6O+
SMILES:   Clc1ccc(-n2ncc3c2ncnc3NCC[NH+]2CCOCC2)cc1
InChI:   InChI=1/C17H19ClN6O/c18-13-1-3-14(4-2-13)24-17-15(11-22-24)16(20-12-21-17)19-5-6-23-7-9-25-10-8-23/h1-4,11-12H,5-10H2,(H,19,20,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.841 g/mol  logS: -4.05982  SlogP: 0.7959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144934  Sterimol/B1: 2.96206  Sterimol/B2: 3.1523  Sterimol/B3: 3.20683
  Sterimol/B4: 5.94572  Sterimol/L: 21.0551 
 
 Surface and Volume Properties
  Accessible surface: 618.202  Positive charged surface: 431.058  Negative charged surface: 181.684  Volume: 333.875
  Hydrophobic surface: 500.322  Hydrophilic surface: 117.88
 
 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:


MMs00667680
CHEMBRIDGE-ZINC01132901