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ASINEX-ZINC04249528

 MMsINC code: MMs00321859
Type: Neutral
Formula: C19H22N6O3
SMILES:   O=C1N(CC(=O)N)C(=O)N(c2nc3n(c12)CC(CN3c1ccccc1C)C)C
InChI:   InChI=1/C19H22N6O3/c1-11-8-23(13-7-5-4-6-12(13)2)18-21-16-15(24(18)9-11)17(27)25(10-14(20)26)19(28)22(16)3/h4-7,11H,8-10H2,1-3H3,(H2,20,26)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.0209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.424 g/mol  logS: -4.03275  SlogP: 1.74302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103329  Sterimol/B1: 2.24134  Sterimol/B2: 4.59446  Sterimol/B3: 6.35753
  Sterimol/B4: 7.33469  Sterimol/L: 16.5041 
 
 Surface and Volume Properties
  Accessible surface: 622.409  Positive charged surface: 427.481  Negative charged surface: 194.928  Volume: 354
  Hydrophobic surface: 414.325  Hydrophilic surface: 208.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.