MMsINC Database Search


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MMsINC code: MMs02648654

Type: Neutral
Formula: C₁₇H₁₃N₃O₃

SMILES:

o1cccc1C(=O)Nc1cc(NC(=O)c2cccnc2)ccc1

InChI:

InChI=1/C17H13N3O3/c21-16(12-4-2-8-18-11-12)19-13-5-1-6-14(10-13)20-17(22)15-7-3-9-23-15/h1-11H,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8009 kcal/mol

Physical Properties
Molecular Weight: 307.309 g/mol	logS: -3.81829	SlogP: 3.1792	Reactive groups: 0

Topological Properties
Globularity: 0.0207451	Sterimol/B1: 2.54285	Sterimol/B2: 2.78949	Sterimol/B3: 2.89592
Sterimol/B4: 7.93559	Sterimol/L: 17.8664

Surface and Volume Properties
Accessible surface: 551.162	Positive charged surface: 319.769	Negative charged surface: 231.393	Volume: 284.25
Hydrophobic surface: 442.661	Hydrophilic surface: 108.501

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.