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CHEMDIV-ZINC04151221

 MMsINC code: MMs00929808
Type: Neutral
Formula: C21H22N6O
SMILES:   O=C(Nc1ncccc1)C=1C(n2ncnc2NC=1C)c1ccc(cc1)C(C)C
InChI:   InChI=1/C21H22N6O/c1-13(2)15-7-9-16(10-8-15)19-18(14(3)25-21-23-12-24-27(19)21)20(28)26-17-6-4-5-11-22-17/h4-13,19H,1-3H3,(H,22,26,28)(H,23,24,25)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.448 g/mol  logS: -5.33456  SlogP: 3.8196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183834  Sterimol/B1: 2.23719  Sterimol/B2: 4.49929  Sterimol/B3: 6.06309
  Sterimol/B4: 8.36187  Sterimol/L: 14.1192 
 
 Surface and Volume Properties
  Accessible surface: 630.071  Positive charged surface: 417.556  Negative charged surface: 212.516  Volume: 362.125
  Hydrophobic surface: 452.145  Hydrophilic surface: 177.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.