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ASINEX-ZINC02023780

 MMsINC code: MMs00260617
Type: Neutral
Formula: C14H19ClN6O2
SMILES:   Cl\C(=C\Cn1c2c(nc1N1CCNCC1)N(C)C(=O)NC2=O)\C
InChI:   InChI=1/C14H19ClN6O2/c1-9(15)3-6-21-10-11(19(2)14(23)18-12(10)22)17-13(21)20-7-4-16-5-8-20/h3,16H,4-8H2,1-2H3,(H,18,22,23)/b9-3-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.799 g/mol  logS: -2.58326  SlogP: 1.1102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1449  Sterimol/B1: 2.20288  Sterimol/B2: 2.44104  Sterimol/B3: 4.51669
  Sterimol/B4: 9.17195  Sterimol/L: 12.8062 
 
 Surface and Volume Properties
  Accessible surface: 533.879  Positive charged surface: 396.618  Negative charged surface: 137.26  Volume: 299.375
  Hydrophobic surface: 350.56  Hydrophilic surface: 183.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00260618
ASINEX-ZINC02023780