MMsINC Database Search


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MMsINC code: MMs02023365

Type: Neutral
Formula: C₁₇H₁₃N₃O₃

SMILES:

O=C(C(=O)Nc1ccccc1C(=O)N)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H13N3O3/c18-16(22)11-6-2-4-8-14(11)20-17(23)15(21)12-9-19-13-7-3-1-5-10(12)13/h1-9,19H,(H2,18,22)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3532 kcal/mol

Physical Properties
Molecular Weight: 307.309 g/mol	logS: -4.22824	SlogP: 2.0882	Reactive groups: 0

Topological Properties
Globularity: 0.0118472	Sterimol/B1: 2.22716	Sterimol/B2: 2.97759	Sterimol/B3: 3.16489
Sterimol/B4: 6.47099	Sterimol/L: 16.449

Surface and Volume Properties
Accessible surface: 526.946	Positive charged surface: 283.015	Negative charged surface: 238.087	Volume: 278.375
Hydrophobic surface: 329.025	Hydrophilic surface: 197.921

Pharmacophoric Properties
Hydrogen bond donors: 3	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.