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CHEMBRIDGE-ZINC00206000

 MMsINC code: MMs00595585
Type: Tautomer
Formula: C19H13ClN4
SMILES:   Clc1cc(NC=2n3c(nc4c3cccc4)C(C#N)=C(C=2)C)ccc1
InChI:   InChI=1/C19H13ClN4/c1-12-9-18(22-14-6-4-5-13(20)10-14)24-17-8-3-2-7-16(17)23-19(24)15(12)11-21/h2-10,22H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.794 g/mol  logS: -5.82841  SlogP: 4.91088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143049  Sterimol/B1: 2.93011  Sterimol/B2: 3.40409  Sterimol/B3: 5.49145
  Sterimol/B4: 7.72065  Sterimol/L: 13.1257 
 
 Surface and Volume Properties
  Accessible surface: 538.105  Positive charged surface: 263.271  Negative charged surface: 274.834  Volume: 307
  Hydrophobic surface: 431.29  Hydrophilic surface: 106.815
 
 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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Parent related molecule:


MMs00595584
CHEMBRIDGE-ZINC00206000