MMsINC Database Search


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MMsINC code: MMs00456931

Type: Ionized
Formula: C₁₄H₁₅N₂O₃-

SMILES:

O=C1N(C)C(C(C(=O)[O-])=C(N1C)C)c1ccccc1

InChI:

InChI=1/C14H16N2O3/c1-9-11(13(17)18)12(10-7-5-4-6-8-10)16(3)14(19)15(9)2/h4-8,12H,1-3H3,(H,17,18)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.81545 kcal/mol

Physical Properties
Molecular Weight: 259.285 g/mol	logS: -2.1537	SlogP: 0.8443	Reactive groups: 0

Topological Properties
Globularity: 0.269636	Sterimol/B1: 3.18819	Sterimol/B2: 4.34342	Sterimol/B3: 4.5132
Sterimol/B4: 6.88887	Sterimol/L: 12.1019

Surface and Volume Properties
Accessible surface: 462.834	Positive charged surface: 286.781	Negative charged surface: 176.053	Volume: 248.875
Hydrophobic surface: 359.711	Hydrophilic surface: 103.123

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00456930
AURORAFEINCHEMIE-ZINC03846949