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MMsINC code: MMs03257973

Type: Tautomer
Formula: C₁₄H₁₄N₂O₂

SMILES:

OC=1CN(CC(=O)C=1c1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C14H14N2O2/c1-16-7-12(17)14(13(18)8-16)10-6-15-11-5-3-2-4-9(10)11/h2-6,15,17H,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6197 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -2.21591	SlogP: 1.9515	Reactive groups: 1

Topological Properties
Globularity: 0.101715	Sterimol/B1: 3.589	Sterimol/B2: 3.9584	Sterimol/B3: 4.09706
Sterimol/B4: 4.49521	Sterimol/L: 13.8528

Surface and Volume Properties
Accessible surface: 455.924	Positive charged surface: 307.277	Negative charged surface: 145.114	Volume: 234.25
Hydrophobic surface: 329.795	Hydrophilic surface: 126.129

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Parent related molecule:

MMs03257972
PUBCHEM-ZINC05400175