MMsINC Database Search


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MMsINC code: MMs00848740

Type: Ionized
Formula: C₁₁H₁₀NO₂-

SMILES:

O=C([O-])Cc1c2c(n(c1)C)cccc2

InChI:

InChI=1/C11H11NO2/c1-12-7-8(6-11(13)14)9-4-2-3-5-10(9)12/h2-5,7H,6H2,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7748 kcal/mol

Physical Properties
Molecular Weight: 188.206 g/mol	logS: -1.86011	SlogP: 0.82987	Reactive groups: 0

Topological Properties
Globularity: 0.0744447	Sterimol/B1: 2.48948	Sterimol/B2: 2.91679	Sterimol/B3: 3.29321
Sterimol/B4: 7.68484	Sterimol/L: 10.1426

Surface and Volume Properties
Accessible surface: 381.342	Positive charged surface: 213.199	Negative charged surface: 163.364	Volume: 182.125
Hydrophobic surface: 282.296	Hydrophilic surface: 99.046

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00848739
CHEMDIV-ZINC00269790