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CHEMBLOCK-ZINC04577717

 MMsINC code: MMs00558735
Type: Neutral
Formula: C14H17ClN5+
SMILES:   Clc1ccccc1C\[NH+]=C(/Nc1nc(cc(n1)C)C)\N
InChI:   InChI=1/C14H16ClN5/c1-9-7-10(2)19-14(18-9)20-13(16)17-8-11-5-3-4-6-12(11)15/h3-7H,8H2,1-2H3,(H3,16,17,18,19,20)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-72.7837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.778 g/mol  logS: -4.23813  SlogP: 1.02064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105718  Sterimol/B1: 1.969  Sterimol/B2: 3.85438  Sterimol/B3: 4.2183
  Sterimol/B4: 7.67496  Sterimol/L: 14.5793 
 
 Surface and Volume Properties
  Accessible surface: 535.287  Positive charged surface: 334.147  Negative charged surface: 201.14  Volume: 279.125
  Hydrophobic surface: 437.105  Hydrophilic surface: 98.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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


MMs00558736
CHEMBLOCK-ZINC04577717