MMsINC Database Search


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MMsINC code: MMs00482031

Type: Neutral
Formula: C₁₂H₁₄N₂O₂

SMILES:

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

InChI:

InChI=1/C12H14N2O2/c1-12(13,11(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,14H,6,13H2,1H3,(H,15,16)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7514 kcal/mol

Physical Properties
Molecular Weight: 218.256 g/mol	logS: -1.72422	SlogP: 1.51237	Reactive groups: 0

Topological Properties
Globularity: 0.10626	Sterimol/B1: 2.35537	Sterimol/B2: 3.25409	Sterimol/B3: 4.23523
Sterimol/B4: 5.62139	Sterimol/L: 12.4204

Surface and Volume Properties
Accessible surface: 412.228	Positive charged surface: 253.851	Negative charged surface: 155.275	Volume: 212.125
Hydrophobic surface: 239.927	Hydrophilic surface: 172.301

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.