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ASINEX-ZINC04373835

 MMsINC code: MMs00327926
Type: Neutral
Formula: C16H20N4O2
SMILES:   O1CCCC1CNC(=O)c1nnn(c1)C(C)c1ccccc1
InChI:   InChI=1/C16H20N4O2/c1-12(13-6-3-2-4-7-13)20-11-15(18-19-20)16(21)17-10-14-8-5-9-22-14/h2-4,6-7,11-12,14H,5,8-10H2,1H3,(H,17,21)/t12-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=64.2983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.362 g/mol  logS: -2.32437  SlogP: 1.8917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586852  Sterimol/B1: 2.39668  Sterimol/B2: 2.50835  Sterimol/B3: 4.70452
  Sterimol/B4: 6.65292  Sterimol/L: 17.769 
 
 Surface and Volume Properties
  Accessible surface: 575.775  Positive charged surface: 370.722  Negative charged surface: 205.053  Volume: 293.125
  Hydrophobic surface: 445.865  Hydrophilic surface: 129.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.