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CHEMBLOCK-ZINC01430011

 MMsINC code: MMs00523211
Type: Neutral
Formula: C15H15ClN3+
SMILES:   Clc1cc(NCc2[nH+]c3n(c2)C=CC=C3C)ccc1
InChI:   InChI=1/C15H14ClN3/c1-11-4-3-7-19-10-14(18-15(11)19)9-17-13-6-2-5-12(16)8-13/h2-8,10,17H,9H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=49.4848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.759 g/mol  logS: -3.05985  SlogP: 3.7217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512942  Sterimol/B1: 2.11684  Sterimol/B2: 3.12342  Sterimol/B3: 3.97913
  Sterimol/B4: 6.80944  Sterimol/L: 15.813 
 
 Surface and Volume Properties
  Accessible surface: 523.385  Positive charged surface: 322.749  Negative charged surface: 200.636  Volume: 263.5
  Hydrophobic surface: 445.588  Hydrophilic surface: 77.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs00523212
CHEMBLOCK-ZINC01430011