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MMsINC code: MMs00003807

Type: Ionized
Formula: C₁₃H₁₃N₂O₃-

SMILES:

O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])C

InChI:

InChI=1/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0512 kcal/mol

Physical Properties
Molecular Weight: 245.258 g/mol	logS: -2.14603	SlogP: -0.03503	Reactive groups: 0

Topological Properties
Globularity: 0.242659	Sterimol/B1: 2.04595	Sterimol/B2: 2.853	Sterimol/B3: 4.71397
Sterimol/B4: 7.44385	Sterimol/L: 12.2137

Surface and Volume Properties
Accessible surface: 441.153	Positive charged surface: 247.166	Negative charged surface: 191.284	Volume: 230.125
Hydrophobic surface: 279.567	Hydrophilic surface: 161.586

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:

MMs00003806
ACROSORGANICS-ZINC00080812