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MMsINC code: MMs02865634

Type: Ionized
Formula: C₁₆H₁₇N₂O₃-

SMILES:

O=C(NC(CC(C)C)C(=O)[O-])c1nc2c(cc1)cccc2

InChI:

InChI=1/C16H18N2O3/c1-10(2)9-14(16(20)21)18-15(19)13-8-7-11-5-3-4-6-12(11)17-13/h3-8,10,14H,9H2,1-2H3,(H,18,19)(H,20,21)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6701 kcal/mol

Physical Properties
Molecular Weight: 285.323 g/mol	logS: -4.08818	SlogP: 1.1292	Reactive groups: 0

Topological Properties
Globularity: 0.0969944	Sterimol/B1: 3.11837	Sterimol/B2: 3.52876	Sterimol/B3: 4.59894
Sterimol/B4: 6.34999	Sterimol/L: 14.9848

Surface and Volume Properties
Accessible surface: 527.204	Positive charged surface: 295.196	Negative charged surface: 226.619	Volume: 277.875
Hydrophobic surface: 364.293	Hydrophilic surface: 162.911

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02865633
PUBCHEM-ZINC02047963