MMsINC Database Search


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MMsINC code: MMs00445349

Type: Ionized
Formula: C₁₄H₁₃N₂O₃-

SMILES:

Oc1n(nc(C)c1CC=C)-c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C14H14N2O3/c1-3-5-12-9(2)15-16(13(12)17)11-7-4-6-10(8-11)14(18)19/h3-4,6-8,17H,1,5H2,2H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7221 kcal/mol

Physical Properties
Molecular Weight: 257.269 g/mol	logS: -3.1895	SlogP: 0.97829	Reactive groups: 0

Topological Properties
Globularity: 0.0318965	Sterimol/B1: 2.26024	Sterimol/B2: 2.79302	Sterimol/B3: 3.25332
Sterimol/B4: 7.59534	Sterimol/L: 14.8551

Surface and Volume Properties
Accessible surface: 485.622	Positive charged surface: 243.178	Negative charged surface: 242.444	Volume: 243.625
Hydrophobic surface: 323.461	Hydrophilic surface: 162.161

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs00445348
ASINEX-ZINC06681875