MMsINC Database Search


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MMsINC code: MMs00323333

Type: Ionized
Formula: C₁₄H₁₅N₂O₃-

SMILES:

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

InChI:

InChI=1/C14H16N2O3/c17-13(15-7-3-6-14(18)19)8-10-9-16-12-5-2-1-4-11(10)12/h1-2,4-5,9,16H,3,6-8H2,(H,15,17)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.3366 kcal/mol

Physical Properties
Molecular Weight: 259.285 g/mol	logS: -2.22236	SlogP: 0.35667	Reactive groups: 0

Topological Properties
Globularity: 0.0523847	Sterimol/B1: 2.46364	Sterimol/B2: 3.02999	Sterimol/B3: 3.31261
Sterimol/B4: 7.15275	Sterimol/L: 16.0014

Surface and Volume Properties
Accessible surface: 505.048	Positive charged surface: 297.06	Negative charged surface: 203.746	Volume: 248.875
Hydrophobic surface: 317.615	Hydrophilic surface: 187.433

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:

MMs00323332
ASINEX-ZINC04298522