MMsINC Database Search


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MMsINC code: MMs00052604

Type: Ionized
Formula: C₁₃H₁₀NO₂-

SMILES:

O=C([O-])c1cc(ccc1)-c1ccccc1N

InChI:

InChI=1/C13H11NO2/c14-12-7-2-1-6-11(12)9-4-3-5-10(8-9)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)=61.4991 kcal/mol

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

Topological Properties
Globularity: 0.138424	Sterimol/B1: 2.49035	Sterimol/B2: 2.67584	Sterimol/B3: 4.29374
Sterimol/B4: 5.3081	Sterimol/L: 13.0889

Surface and Volume Properties
Accessible surface: 415.1	Positive charged surface: 216.028	Negative charged surface: 197.697	Volume: 208.75
Hydrophobic surface: 277.455	Hydrophilic surface: 137.645

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:

MMs00052603
APOLLO-ZINC02522307