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NIH-ZINC05095302

 MMsINC code: MMs02536608
Type: Neutral
Formula: C19H20N4O2
SMILES:   OC(C)c1[nH]c2c(n1)cc(cc2)Cc1cc2nc([nH]c2cc1)C(O)C
InChI:   InChI=1/C19H20N4O2/c1-10(24)18-20-14-5-3-12(8-16(14)22-18)7-13-4-6-15-17(9-13)23-19(21-15)11(2)25/h3-6,8-11,24-25H,7H2,1-2H3,(H,20,22)(H,21,23)/t10-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.395 g/mol  logS: -4.20076  SlogP: 3.32757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893877  Sterimol/B1: 3.8527  Sterimol/B2: 4.07174  Sterimol/B3: 5.18968
  Sterimol/B4: 5.46677  Sterimol/L: 19.2377 
 
 Surface and Volume Properties
  Accessible surface: 616.188  Positive charged surface: 409.747  Negative charged surface: 206.441  Volume: 324.125
  Hydrophobic surface: 387.813  Hydrophilic surface: 228.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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.