MMsINC Database Search


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MMsINC code: MMs00256062

Type: Ionized
Formula: C₁₄H₁₃N₂O₃-

SMILES:

O=C(NCCc1c2c([nH]c1)cccc2)\C=C\C(=O)[O-]

InChI:

InChI=1/C14H14N2O3/c17-13(5-6-14(18)19)15-8-7-10-9-16-12-4-2-1-3-11(10)12/h1-6,9,16H,7-8H2,(H,15,17)(H,18,19)/p-1/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.042 kcal/mol

Physical Properties
Molecular Weight: 257.269 g/mol	logS: -2.64449	SlogP: 0.13267	Reactive groups: 0

Topological Properties
Globularity: 0.0219995	Sterimol/B1: 2.55037	Sterimol/B2: 2.75467	Sterimol/B3: 2.81691
Sterimol/B4: 7.0761	Sterimol/L: 16.2901

Surface and Volume Properties
Accessible surface: 494.381	Positive charged surface: 265.359	Negative charged surface: 223.969	Volume: 243.125
Hydrophobic surface: 287.277	Hydrophilic surface: 207.104

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

MMs00256060
ASINEX-ZINC01744144