MMsINC Database Search


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MMsINC code: MMs02620802

Type: Neutral
Formula: C₁₃H₁₄N₂O₂

SMILES:

O(C)c1cc2c3c([nH]c2cc1)C(=O)N(CC3)C

InChI:

InChI=1/C13H14N2O2/c1-15-6-5-9-10-7-8(17-2)3-4-11(10)14-12(9)13(15)16/h3-4,7,14H,5-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7996 kcal/mol

Physical Properties
Molecular Weight: 230.267 g/mol	logS: -2.10209	SlogP: 1.80457	Reactive groups: 0

Topological Properties
Globularity: 0.0208136	Sterimol/B1: 2.61726	Sterimol/B2: 3.17579	Sterimol/B3: 3.90887
Sterimol/B4: 4.25667	Sterimol/L: 14.5418

Surface and Volume Properties
Accessible surface: 440.281	Positive charged surface: 328.637	Negative charged surface: 106.177	Volume: 220
Hydrophobic surface: 362.655	Hydrophilic surface: 77.626

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.