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ASINEX-ZINC04999673

 MMsINC code: MMs00428624
Type: Tautomer
Formula: C22H21N5O
SMILES:   O=C1N(N=C(C1/C(=N\CCc1nc[nH]c1)/C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H21N5O/c1-16(24-13-12-18-14-23-15-25-18)20-21(17-8-4-2-5-9-17)26-27(22(20)28)19-10-6-3-7-11-19/h2-11,14-15,20H,12-13H2,1H3,(H,23,25)/b24-16-/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.444 g/mol  logS: -4.71223  SlogP: 3.48037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117541  Sterimol/B1: 2.16223  Sterimol/B2: 6.10108  Sterimol/B3: 6.13751
  Sterimol/B4: 8.68283  Sterimol/L: 15.2565 
 
 Surface and Volume Properties
  Accessible surface: 646.625  Positive charged surface: 403.663  Negative charged surface: 242.962  Volume: 364.75
  Hydrophobic surface: 542.994  Hydrophilic surface: 103.631
 
 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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Parent related molecule:


MMs00428623
ASINEX-ZINC04999673