MMsINC Database Search


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MMsINC code: MMs02520150

Type: Ionized
Formula: C₁₄H₁₃N₂O₃-

SMILES:

O=C(Nc1c2ncccc2ccc1)CCCC(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9854 kcal/mol

Physical Properties
Molecular Weight: 257.269 g/mol	logS: -2.39741	SlogP: 1.0935	Reactive groups: 0

Topological Properties
Globularity: 0.00987787	Sterimol/B1: 2.36984	Sterimol/B2: 2.37383	Sterimol/B3: 2.56055
Sterimol/B4: 7.49648	Sterimol/L: 16.2832

Surface and Volume Properties
Accessible surface: 486.23	Positive charged surface: 287.996	Negative charged surface: 193.376	Volume: 244
Hydrophobic surface: 332.937	Hydrophilic surface: 153.293

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:

MMs02520149
NIH-ZINC00069805