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MMsINC code: MMs00881509

Type: Ionized
Formula: C₁₄H₁₁N₂O₃-

SMILES:

O=C1N(c2c(-c3n(C)c(cc13)C(=O)[O-])cccc2)C

InChI:

InChI=1/C14H12N2O3/c1-15-11(14(18)19)7-9-12(15)8-5-3-4-6-10(8)16(2)13(9)17/h3-7H,1-2H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5438 kcal/mol

Physical Properties
Molecular Weight: 255.253 g/mol	logS: -2.71856	SlogP: 1.0048	Reactive groups: 0

Topological Properties
Globularity: 0.0243312	Sterimol/B1: 2.48233	Sterimol/B2: 2.49461	Sterimol/B3: 2.94004
Sterimol/B4: 7.57027	Sterimol/L: 12.2037

Surface and Volume Properties
Accessible surface: 437.572	Positive charged surface: 251.243	Negative charged surface: 186.329	Volume: 233.375
Hydrophobic surface: 300.481	Hydrophilic surface: 137.091

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:

MMs00881508
CHEMDIV-ZINC02493955