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MMsINC code: MMs02495749

Type: Ionized
Formula: C₁₄H₁₃N₂O₃-

SMILES:

O=C1N(Cc2c3c([nH]c2)cccc3)C(CC1)C(=O)[O-]

InChI:

InChI=1/C14H14N2O3/c17-13-6-5-12(14(18)19)16(13)8-9-7-15-11-4-2-1-3-10(9)11/h1-4,7,12,15H,5-6,8H2,(H,18,19)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7558 kcal/mol

Physical Properties
Molecular Weight: 257.269 g/mol	logS: -2.20374	SlogP: 0.6752	Reactive groups: 0

Topological Properties
Globularity: 0.13037	Sterimol/B1: 3.14999	Sterimol/B2: 3.42471	Sterimol/B3: 3.68981
Sterimol/B4: 6.45605	Sterimol/L: 12.4718

Surface and Volume Properties
Accessible surface: 447.144	Positive charged surface: 247.187	Negative charged surface: 196.706	Volume: 237.25
Hydrophobic surface: 289.765	Hydrophilic surface: 157.379

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02495748
NCID-ZINC05759919