MMsINC Database Search


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MMsINC code: MMs01963909

Type: Neutral
Formula: C₁₉H₁₃N₃O₃

SMILES:

O=C1Nc2cc(ccc2NC1=O)C(=O)Nc1cc2c(cc1)cccc2

InChI:

InChI=1/C19H13N3O3/c23-17(20-14-7-5-11-3-1-2-4-12(11)9-14)13-6-8-15-16(10-13)22-19(25)18(24)21-15/h1-10H,(H,20,23)(H,21,24)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.727 kcal/mol

Physical Properties
Molecular Weight: 331.331 g/mol	logS: -5.78577	SlogP: 2.9827	Reactive groups: 0

Topological Properties
Globularity: 0.0116506	Sterimol/B1: 2.41619	Sterimol/B2: 3.06857	Sterimol/B3: 3.9546
Sterimol/B4: 4.37589	Sterimol/L: 19.0623

Surface and Volume Properties
Accessible surface: 558.579	Positive charged surface: 285.823	Negative charged surface: 261.273	Volume: 296.25
Hydrophobic surface: 366.934	Hydrophilic surface: 191.645

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.