MMsINC Database Search


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MMsINC code: MMs02807887

Type: Neutral
Formula: C₁₅H₁₁N₃O₃

SMILES:

O1c2cc(ccc2OC1)C(=O)Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C15H11N3O3/c19-14(9-5-6-12-13(7-9)21-8-20-12)18-15-16-10-3-1-2-4-11(10)17-15/h1-7H,8H2,(H2,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2038 kcal/mol

Physical Properties
Molecular Weight: 281.271 g/mol	logS: -4.33141	SlogP: 2.5439	Reactive groups: 0

Topological Properties
Globularity: 0.00328455	Sterimol/B1: 2.28723	Sterimol/B2: 2.74398	Sterimol/B3: 3.03773
Sterimol/B4: 5.11675	Sterimol/L: 17.5806

Surface and Volume Properties
Accessible surface: 498.686	Positive charged surface: 290.321	Negative charged surface: 208.365	Volume: 249.25
Hydrophobic surface: 345.548	Hydrophilic surface: 153.138

Pharmacophoric Properties
Hydrogen bond donors: 3	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.