MMsINC Database Search


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MMsINC code: MMs00049996

Type: Ionized
Formula: C₁₃H₁₀NO₂-

SMILES:

O=C([O-])c1ccc(cc1)-c1ccc(N)cc1

InChI:

InChI=1/C13H11NO2/c14-12-7-5-10(6-8-12)9-1-3-11(4-2-9)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)=55.7585 kcal/mol

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

Topological Properties
Globularity: 0.0338636	Sterimol/B1: 2.12241	Sterimol/B2: 2.34753	Sterimol/B3: 3.13609
Sterimol/B4: 4.52732	Sterimol/L: 14.3968

Surface and Volume Properties
Accessible surface: 423.846	Positive charged surface: 217.887	Negative charged surface: 201.637	Volume: 206.5
Hydrophobic surface: 270.482	Hydrophilic surface: 153.364

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:

MMs00049995
APOLLO-ZINC01746121