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ASINEX-ZINC00930774

MMsINC code: MMs00224585

Type: Ionized
Formula: C15H15N2O2-
SMILES:   O=C([O-])c1cccnc1Nc1ccc(cc1)C(C)C
InChI:   InChI=1/C15H16N2O2/c1-10(2)11-5-7-12(8-6-11)17-14-13(15(18)19)4-3-9-16-14/h3-10H,1-2H3,(H,16,17)(H,18,19)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=33.5747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.297 g/mol  logS: -3.79253  SlogP: 2.3121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396435  Sterimol/B1: 2.38967  Sterimol/B2: 4.25775  Sterimol/B3: 4.90756
  Sterimol/B4: 4.98756  Sterimol/L: 14.8365 
 
 Surface and Volume Properties
  Accessible surface: 488.149  Positive charged surface: 295.838  Negative charged surface: 192.311  Volume: 253.25
  Hydrophobic surface: 355.899  Hydrophilic surface: 132.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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MMs00224584
ASINEX-ZINC00930774