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KEYORGANICS-ZINC01393431

 MMsINC code: MMs02101379
Type: Neutral
Formula: C19H16ClN5
SMILES:   Clc1ccc(cc1)-c1nc(nc(NC(C)C)c1C#N)-c1ccncc1
InChI:   InChI=1/C19H16ClN5/c1-12(2)23-19-16(11-21)17(13-3-5-15(20)6-4-13)24-18(25-19)14-7-9-22-10-8-14/h3-10,12H,1-2H3,(H,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.825 g/mol  logS: -5.9578  SlogP: 4.55098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049279  Sterimol/B1: 2.50435  Sterimol/B2: 2.6892  Sterimol/B3: 4.1553
  Sterimol/B4: 10.268  Sterimol/L: 15.8621 
 
 Surface and Volume Properties
  Accessible surface: 607.906  Positive charged surface: 339.393  Negative charged surface: 259.019  Volume: 330.125
  Hydrophobic surface: 461.512  Hydrophilic surface: 146.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.