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MMsINC code: MMs03690038

Type: Ionized
Formula: C₁₄H₁₅N₂O₃-

SMILES:

O=C(N(C)C)CC(C(=O)[O-])c1c2c([nH]c1)cccc2

InChI:

InChI=1/C14H16N2O3/c1-16(2)13(17)7-10(14(18)19)11-8-15-12-6-4-3-5-9(11)12/h3-6,8,10,15H,7H2,1-2H3,(H,18,19)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1702 kcal/mol

Physical Properties
Molecular Weight: 259.285 g/mol	logS: -1.78916	SlogP: 0.4797	Reactive groups: 0

Topological Properties
Globularity: 0.114821	Sterimol/B1: 3.45817	Sterimol/B2: 3.55921	Sterimol/B3: 5.18983
Sterimol/B4: 5.30421	Sterimol/L: 14.5091

Surface and Volume Properties
Accessible surface: 491.859	Positive charged surface: 303.586	Negative charged surface: 183.426	Volume: 248.875
Hydrophobic surface: 348.052	Hydrophilic surface: 143.807

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:

MMs03690037
PUBCHEM-ZINC06371867