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CHEMDIV-ZINC04929049

 MMsINC code: MMs00969216
Type: Neutral
Formula: C18H15N3O2
SMILES:   Oc1cc(ccc1)C1NC(=O)c2[nH]nc(c12)-c1ccc(cc1)C
InChI:   InChI=1/C18H15N3O2/c1-10-5-7-11(8-6-10)16-14-15(12-3-2-4-13(22)9-12)19-18(23)17(14)21-20-16/h2-9,15,22H,1H3,(H,19,23)(H,20,21)/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.337 g/mol  logS: -4.51742  SlogP: 3.01902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959717  Sterimol/B1: 3.53366  Sterimol/B2: 3.63572  Sterimol/B3: 5.30939
  Sterimol/B4: 6.01425  Sterimol/L: 13.5771 
 
 Surface and Volume Properties
  Accessible surface: 514.367  Positive charged surface: 295.501  Negative charged surface: 218.865  Volume: 284.625
  Hydrophobic surface: 322.589  Hydrophilic surface: 191.778
 
 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.