MMsINC Database Search


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MMsINC code: MMs00565063

Type: Neutral
Formula: C₁₆H₁₃N₃O₃

SMILES:

O1c2cc(ccc2OC1)C(=O)NCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H13N3O3/c20-16(10-5-6-13-14(7-10)22-9-21-13)17-8-15-18-11-3-1-2-4-12(11)19-15/h1-7H,8-9H2,(H,17,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2681 kcal/mol

Physical Properties
Molecular Weight: 295.298 g/mol	logS: -3.50553	SlogP: 2.488	Reactive groups: 0

Topological Properties
Globularity: 0.0437185	Sterimol/B1: 3.1524	Sterimol/B2: 3.17688	Sterimol/B3: 4.59898
Sterimol/B4: 5.45463	Sterimol/L: 17.782

Surface and Volume Properties
Accessible surface: 538.715	Positive charged surface: 326.571	Negative charged surface: 212.144	Volume: 269.5
Hydrophobic surface: 383.781	Hydrophilic surface: 154.934

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.