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MMsINC code: MMs01732014

Type: Neutral
Formula: C₁₃H₁₄N₂O₂

SMILES:

O(C(=O)C1NCc2[nH]c3c(c2C1)cccc3)C

InChI:

InChI=1/C13H14N2O2/c1-17-13(16)11-6-9-8-4-2-3-5-10(8)15-12(9)7-14-11/h2-5,11,14-15H,6-7H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7139 kcal/mol

Physical Properties
Molecular Weight: 230.267 g/mol	logS: -2.16024	SlogP: 1.62157	Reactive groups: 0

Topological Properties
Globularity: 0.0336678	Sterimol/B1: 2.54398	Sterimol/B2: 3.12191	Sterimol/B3: 3.31902
Sterimol/B4: 6.06239	Sterimol/L: 14.4053

Surface and Volume Properties
Accessible surface: 450.548	Positive charged surface: 315.045	Negative charged surface: 129.543	Volume: 222.75
Hydrophobic surface: 350.801	Hydrophilic surface: 99.747

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs01732015
IBS-ZINC00193842