MMsINC Database Search


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MMsINC code: MMs03345763

Type: Neutral
Formula: C₁₄H₁₃N₃O₃

SMILES:

O1c2cc(ccc2OC1)C(=O)Nc1nc(cc(n1)C)C

InChI:

InChI=1/C14H13N3O3/c1-8-5-9(2)16-14(15-8)17-13(18)10-3-4-11-12(6-10)20-7-19-11/h3-6H,7H2,1-2H3,(H,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7144 kcal/mol

Physical Properties
Molecular Weight: 271.276 g/mol	logS: -3.44135	SlogP: 2.07444	Reactive groups: 0

Topological Properties
Globularity: 0.00930812	Sterimol/B1: 2.07443	Sterimol/B2: 2.51377	Sterimol/B3: 2.78311
Sterimol/B4: 7.24024	Sterimol/L: 16.2313

Surface and Volume Properties
Accessible surface: 501.098	Positive charged surface: 323.845	Negative charged surface: 177.253	Volume: 249.5
Hydrophobic surface: 378.467	Hydrophilic surface: 122.631

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.