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IBS-ZINC05386455

 MMsINC code: MMs01944998
Type: Tautomer
Formula: C14H13ClN4
SMILES:   ClC1=Nc2nc(cn2N=C1C)-c1ccc(cc1)CC
InChI:   InChI=1/C14H13ClN4/c1-3-10-4-6-11(7-5-10)12-8-19-14(16-12)17-13(15)9(2)18-19/h4-8H,3H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.739 g/mol  logS: -5.84029  SlogP: 3.61887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183447  Sterimol/B1: 2.0279  Sterimol/B2: 3.43998  Sterimol/B3: 3.48538
  Sterimol/B4: 4.37612  Sterimol/L: 16.9559 
 
 Surface and Volume Properties
  Accessible surface: 501.566  Positive charged surface: 258.622  Negative charged surface: 242.944  Volume: 254.875
  Hydrophobic surface: 316.014  Hydrophilic surface: 185.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs01944997
IBS-ZINC05386455