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MMsINC code: MMs00053401

Type: Ionized
Formula: C₁₄H₁₅N₂O₃-

SMILES:

O=C(NC(CCc1c2c([nH]c1)cccc2)C(=O)[O-])C

InChI:

InChI=1/C14H16N2O3/c1-9(17)16-13(14(18)19)7-6-10-8-15-12-5-3-2-4-11(10)12/h2-5,8,13,15H,6-7H2,1H3,(H,16,17)(H,18,19)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1454 kcal/mol

Physical Properties
Molecular Weight: 259.285 g/mol	logS: -2.3478	SlogP: 0.35507	Reactive groups: 0

Topological Properties
Globularity: 0.0818133	Sterimol/B1: 2.34391	Sterimol/B2: 3.27183	Sterimol/B3: 4.42497
Sterimol/B4: 7.53406	Sterimol/L: 13.4283

Surface and Volume Properties
Accessible surface: 491.3	Positive charged surface: 269.046	Negative charged surface: 217.717	Volume: 248
Hydrophobic surface: 322.081	Hydrophilic surface: 169.219

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00053400
APOLLO-ZINC02556382