MMsINC Database Search


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MMsINC code: MMs00085583

Type: Neutral
Formula: C₁₄H₁₄N₂O₃

SMILES:

O(CC(=O)Nc1cccnc1)c1ccc(OC)cc1

InChI:

InChI=1/C14H14N2O3/c1-18-12-4-6-13(7-5-12)19-10-14(17)16-11-3-2-8-15-9-11/h2-9H,10H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8025 kcal/mol

Physical Properties
Molecular Weight: 258.277 g/mol	logS: -2.22393	SlogP: 2.1077	Reactive groups: 0

Topological Properties
Globularity: 0.0108593	Sterimol/B1: 2.46373	Sterimol/B2: 2.67338	Sterimol/B3: 3.00617
Sterimol/B4: 5.30455	Sterimol/L: 18.273

Surface and Volume Properties
Accessible surface: 504.231	Positive charged surface: 357.035	Negative charged surface: 147.197	Volume: 245.125
Hydrophobic surface: 421.844	Hydrophilic surface: 82.387

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.