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NCID-ZINC01691647

 MMsINC code: MMs02323657
Type: Neutral
Formula: C21H24N6O
SMILES:   O=C(Nc1ccc(cc1)C1=NC(CN1)C)Nc1ccc(cc1)C1=NC(CN1)C
InChI:   InChI=1/C21H24N6O/c1-13-11-22-19(24-13)15-3-7-17(8-4-15)26-21(28)27-18-9-5-16(6-10-18)20-23-12-14(2)25-20/h3-10,13-14H,11-12H2,1-2H3,(H,22,24)(H,23,25)(H2,26,27,28)/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.464 g/mol  logS: -4.68595  SlogP: 2.8072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156207  Sterimol/B1: 2.23015  Sterimol/B2: 2.38156  Sterimol/B3: 4.34066
  Sterimol/B4: 7.24615  Sterimol/L: 22.5547 
 
 Surface and Volume Properties
  Accessible surface: 691.243  Positive charged surface: 488.607  Negative charged surface: 202.636  Volume: 369.75
  Hydrophobic surface: 490.553  Hydrophilic surface: 200.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.