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PUBCHEM-ZINC00429283

 MMsINC code: MMs02682634
Type: Neutral
Formula: C17H13N3O2
SMILES:   Oc1ccc(cc1)C1NC(=O)c2[nH]nc(c12)-c1ccccc1
InChI:   InChI=1/C17H13N3O2/c21-12-8-6-11(7-9-12)14-13-15(10-4-2-1-3-5-10)19-20-16(13)17(22)18-14/h1-9,14,21H,(H,18,22)(H,19,20)/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.31 g/mol  logS: -4.0435  SlogP: 2.7106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220297  Sterimol/B1: 3.45483  Sterimol/B2: 3.74885  Sterimol/B3: 4.73558
  Sterimol/B4: 6.84952  Sterimol/L: 11.1973 
 
 Surface and Volume Properties
  Accessible surface: 495.655  Positive charged surface: 276.943  Negative charged surface: 218.712  Volume: 269.25
  Hydrophobic surface: 299.17  Hydrophilic surface: 196.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.