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ASINEX-ZINC01795900

 MMsINC code: MMs00257704
Type: Neutral
Formula: C17H18N4O2
SMILES:   o1nc(-c2ccccc2)c(C(=O)NCCCn2ccnc2)c1C
InChI:   InChI=1/C17H18N4O2/c1-13-15(16(20-23-13)14-6-3-2-4-7-14)17(22)19-8-5-10-21-11-9-18-12-21/h2-4,6-7,9,11-12H,5,8,10H2,1H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=53.4541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.357 g/mol  logS: -3.38027  SlogP: 2.93302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525296  Sterimol/B1: 2.31461  Sterimol/B2: 3.04696  Sterimol/B3: 3.99418
  Sterimol/B4: 10.1473  Sterimol/L: 16.2208 
 
 Surface and Volume Properties
  Accessible surface: 579.19  Positive charged surface: 360.615  Negative charged surface: 218.575  Volume: 303.5
  Hydrophobic surface: 479.448  Hydrophilic surface: 99.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.