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CHEMDIV-ZINC06823107

 MMsINC code: MMs01044529
Type: Ionized
Formula: C18H19ClN5O+
SMILES:   Clc1cc(ccc1)-c1oc(nn1)C[NH+]1CCN(CC1)c1ncccc1
InChI:   InChI=1/C18H18ClN5O/c19-15-5-3-4-14(12-15)18-22-21-17(25-18)13-23-8-10-24(11-9-23)16-6-1-2-7-20-16/h1-7,12H,8-11,13H2/p+1

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Potential Energy
Epot(MMFF94)=86.1851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.837 g/mol  logS: -4.68879  SlogP: 1.9565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561719  Sterimol/B1: 3.00299  Sterimol/B2: 3.19854  Sterimol/B3: 4.49525
  Sterimol/B4: 7.33496  Sterimol/L: 17.7763 
 
 Surface and Volume Properties
  Accessible surface: 617.201  Positive charged surface: 379.541  Negative charged surface: 237.66  Volume: 335.875
  Hydrophobic surface: 504.329  Hydrophilic surface: 112.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs01044528
CHEMDIV-ZINC06823107