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NCID-ZINC04748021

 MMsINC code: MMs02400092
Type: Neutral
Formula: C16H16ClN3O
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCCN)c2cc1
InChI:   InChI=1/C16H16ClN3O/c1-21-11-3-5-14-13(9-11)16(19-7-6-18)12-4-2-10(17)8-15(12)20-14/h2-5,8-9H,6-7,18H2,1H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.777 g/mol  logS: -4.09259  SlogP: 3.4206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471005  Sterimol/B1: 2.72079  Sterimol/B2: 3.18474  Sterimol/B3: 6.09951
  Sterimol/B4: 6.52924  Sterimol/L: 14.7367 
 
 Surface and Volume Properties
  Accessible surface: 533.066  Positive charged surface: 332.021  Negative charged surface: 191.056  Volume: 281.125
  Hydrophobic surface: 410.348  Hydrophilic surface: 122.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs02400093
NCID-ZINC04748021