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ENAMINE-ZINC05071880

 MMsINC code: MMs01583118
Type: Neutral
Formula: C15H12ClIN4
SMILES:   IC=1C=Cc2n(C=1)c(\C=N\Nc1ccc(Cl)cc1)c(n2)C
InChI:   InChI=1/C15H12ClIN4/c1-10-14(21-9-12(17)4-7-15(21)19-10)8-18-20-13-5-2-11(16)3-6-13/h2-9,20H,1H3/b18-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.646 g/mol  logS: -5.31217  SlogP: 4.66002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00302751  Sterimol/B1: 2.35718  Sterimol/B2: 2.42915  Sterimol/B3: 2.51203
  Sterimol/B4: 7.97544  Sterimol/L: 17.6899 
 
 Surface and Volume Properties
  Accessible surface: 568.133  Positive charged surface: 231.843  Negative charged surface: 336.29  Volume: 296.25
  Hydrophobic surface: 501.677  Hydrophilic surface: 66.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01583119
ENAMINE-ZINC05071880