MMsINC Database Search


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MMsINC code: MMs02345762

Type: Ionized
Formula: C₁₂H₁₀NO₂-

SMILES:

O=C([O-])c1cc(nc2c1cccc2)CC

InChI:

InChI=1/C12H11NO2/c1-2-8-7-10(12(14)15)9-5-3-4-6-11(9)13-8/h3-7H,2H2,1H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9165 kcal/mol

Physical Properties
Molecular Weight: 200.217 g/mol	logS: -2.71843	SlogP: 1.16067	Reactive groups: 0

Topological Properties
Globularity: 0.0532306	Sterimol/B1: 2.09534	Sterimol/B2: 3.43016	Sterimol/B3: 3.79601
Sterimol/B4: 6.15516	Sterimol/L: 12.1778

Surface and Volume Properties
Accessible surface: 402.619	Positive charged surface: 213.596	Negative charged surface: 183.725	Volume: 193.125
Hydrophobic surface: 282.083	Hydrophilic surface: 120.536

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02345761
NCID-ZINC01720855