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ACROSORGANICS-ZINC00154642

 MMsINC code: MMs00004958
Type: Ionized
Formula: C13H10NO2-
SMILES:   O=C([O-])c1ccccc1Nc1ccccc1
InChI:   InChI=1/C13H11NO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9,14H,(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.228 g/mol  logS: -3.23505  SlogP: 1.7937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293284  Sterimol/B1: 2.60417  Sterimol/B2: 2.61793  Sterimol/B3: 4.04108
  Sterimol/B4: 5.15759  Sterimol/L: 12.8298 
 
 Surface and Volume Properties
  Accessible surface: 416.602  Positive charged surface: 204.613  Negative charged surface: 211.989  Volume: 206.125
  Hydrophobic surface: 334.935  Hydrophilic surface: 81.667
 
 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:


MMs00004957
ACROSORGANICS-ZINC00154642