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ASINEX-ZINC04967842

 MMsINC code: MMs00416721
Type: Neutral
Formula: C18H22N6O2
SMILES:   O=C(NNC(=O)c1ccncc1)C1CCCN(C1)c1nc(cc(n1)C)C
InChI:   InChI=1/C18H22N6O2/c1-12-10-13(2)21-18(20-12)24-9-3-4-15(11-24)17(26)23-22-16(25)14-5-7-19-8-6-14/h5-8,10,15H,3-4,9,11H2,1-2H3,(H,22,25)(H,23,26)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.8718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.414 g/mol  logS: -2.71935  SlogP: 1.16604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375148  Sterimol/B1: 2.37344  Sterimol/B2: 2.57333  Sterimol/B3: 4.28915
  Sterimol/B4: 9.30811  Sterimol/L: 18.575 
 
 Surface and Volume Properties
  Accessible surface: 644.382  Positive charged surface: 456.96  Negative charged surface: 187.422  Volume: 337.75
  Hydrophobic surface: 509.961  Hydrophilic surface: 134.421
 
 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.