MMsINC Database Search


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MMsINC code: MMs02273222

Type: Neutral
Formula: C₁₂H₁₄N₂O₂

SMILES:

OC(=O)CN(Cc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C12H14N2O2/c1-14(8-12(15)16)7-9-6-13-11-5-3-2-4-10(9)11/h2-6,13H,7-8H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.14 kcal/mol

Physical Properties
Molecular Weight: 218.256 g/mol	logS: -1.54207	SlogP: 1.9507	Reactive groups: 0

Topological Properties
Globularity: 0.0964561	Sterimol/B1: 2.45641	Sterimol/B2: 3.28728	Sterimol/B3: 4.33299
Sterimol/B4: 5.94014	Sterimol/L: 13.0032

Surface and Volume Properties
Accessible surface: 430.404	Positive charged surface: 282.204	Negative charged surface: 144.21	Volume: 214.625
Hydrophobic surface: 290.011	Hydrophilic surface: 140.393

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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Ions/Tautomers related molecules: no related molecules available.