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ASINEX-ZINC04414391

 MMsINC code: MMs00334763
Type: Neutral
Formula: C20H20N6O3
SMILES:   O(C)c1ccc(OC)cc1NC(=O)C=1C(n2ncnc2NC=1C)c1cccnc1
InChI:   InChI=1/C20H20N6O3/c1-12-17(19(27)25-15-9-14(28-2)6-7-16(15)29-3)18(13-5-4-8-21-10-13)26-20(24-12)22-11-23-26/h4-11,18H,1-3H3,(H,25,27)(H,22,23,24)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.419 g/mol  logS: -3.6197  SlogP: 2.7134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198765  Sterimol/B1: 2.33658  Sterimol/B2: 2.71709  Sterimol/B3: 6.79185
  Sterimol/B4: 8.43495  Sterimol/L: 16.1596 
 
 Surface and Volume Properties
  Accessible surface: 637.005  Positive charged surface: 465.538  Negative charged surface: 171.468  Volume: 359.25
  Hydrophobic surface: 478.075  Hydrophilic surface: 158.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.