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ASINEX-ZINC04965883

 MMsINC code: MMs00414810
Type: Neutral
Formula: C17H19ClN4O2
SMILES:   Clc1cc(NC(=O)C2CCN(CC2)c2ncccn2)c(OC)cc1
InChI:   InChI=1/C17H19ClN4O2/c1-24-15-4-3-13(18)11-14(15)21-16(23)12-5-9-22(10-6-12)17-19-7-2-8-20-17/h2-4,7-8,11-12H,5-6,9-10H2,1H3,(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.818 g/mol  logS: -3.90685  SlogP: 2.9937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494421  Sterimol/B1: 2.48676  Sterimol/B2: 2.84719  Sterimol/B3: 4.37844
  Sterimol/B4: 8.4223  Sterimol/L: 17.9966 
 
 Surface and Volume Properties
  Accessible surface: 594.042  Positive charged surface: 423.462  Negative charged surface: 170.58  Volume: 315.5
  Hydrophobic surface: 528.588  Hydrophilic surface: 65.454
 
 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.