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APOLLO-ZINC02522309

 MMsINC code: MMs00052608
Type: Ionized
Formula: C13H10NO2-
SMILES:   O=C([O-])c1cc(ccc1)-c1ccc(N)cc1
InChI:   InChI=1/C13H11NO2/c14-12-6-4-9(5-7-12)10-2-1-3-11(8-10)13(15)16/h1-8H,14H2,(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.228 g/mol  logS: -3.76199  SlogP: 1.2993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468069  Sterimol/B1: 2.30519  Sterimol/B2: 2.43009  Sterimol/B3: 3.29595
  Sterimol/B4: 6.36743  Sterimol/L: 13.7675 
 
 Surface and Volume Properties
  Accessible surface: 418.073  Positive charged surface: 213.764  Negative charged surface: 200.254  Volume: 206.5
  Hydrophobic surface: 268.349  Hydrophilic surface: 149.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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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Parent related molecule:


MMs00052607
APOLLO-ZINC02522309