MMsINC Database Search


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MMsINC code: MMs00057064

Type: Ionized
Formula: C₁₃H₁₀NO₂-

SMILES:

O=C([O-])c1cc(ccc1)-c1cc(N)ccc1

InChI:

InChI=1/C13H11NO2/c14-12-6-2-4-10(8-12)9-3-1-5-11(7-9)13(15)16/h1-8H,14H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.825 kcal/mol

Physical Properties
Molecular Weight: 212.228 g/mol	logS: -3.76199	SlogP: 1.2993	Reactive groups: 0

Topological Properties
Globularity: 0.0624917	Sterimol/B1: 2.13507	Sterimol/B2: 2.44945	Sterimol/B3: 3.78353
Sterimol/B4: 6.03105	Sterimol/L: 13.4047

Surface and Volume Properties
Accessible surface: 418.358	Positive charged surface: 214.108	Negative charged surface: 200.454	Volume: 207.25
Hydrophobic surface: 266.04	Hydrophilic surface: 152.318

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

search links for this molecule:

Parent related molecule:

MMs00057063
APOLLO-ZINC04245535