MMsINC Database Search


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MMsINC code: MMs01785083

Type: Ionized
Formula: C₁₅H₁₂NO₂-

SMILES:

O=C([O-])Cc1cc2c3c(n(c2cc1)C)cccc3

InChI:

InChI=1/C15H13NO2/c1-16-13-5-3-2-4-11(13)12-8-10(9-15(17)18)6-7-14(12)16/h2-8H,9H2,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8382 kcal/mol

Physical Properties
Molecular Weight: 238.266 g/mol	logS: -3.70679	SlogP: 1.98307	Reactive groups: 0

Topological Properties
Globularity: 0.0325988	Sterimol/B1: 2.14733	Sterimol/B2: 2.8291	Sterimol/B3: 3.42219
Sterimol/B4: 7.54886	Sterimol/L: 13.8821

Surface and Volume Properties
Accessible surface: 450.783	Positive charged surface: 233.606	Negative charged surface: 205.783	Volume: 231
Hydrophobic surface: 363.987	Hydrophilic surface: 86.796

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:

MMs01785082
IBS-ZINC02101188