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ASINEX-ZINC01357748

 MMsINC code: MMs00244923
Type: Neutral
Formula: C16H18N6O2
SMILES:   O=C(NNC(=O)c1ccncc1)C1CCCN(C1)c1ncccn1
InChI:   InChI=1/C16H18N6O2/c23-14(12-4-8-17-9-5-12)20-21-15(24)13-3-1-10-22(11-13)16-18-6-2-7-19-16/h2,4-9,13H,1,3,10-11H2,(H,20,23)(H,21,24)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=85.0609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.36 g/mol  logS: -2.09257  SlogP: 0.5492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033409  Sterimol/B1: 2.41726  Sterimol/B2: 2.6714  Sterimol/B3: 3.55951
  Sterimol/B4: 8.34522  Sterimol/L: 17.5258 
 
 Surface and Volume Properties
  Accessible surface: 579.673  Positive charged surface: 430.158  Negative charged surface: 149.515  Volume: 299.875
  Hydrophobic surface: 444.223  Hydrophilic surface: 135.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.