MMsINC Database Search


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MMsINC code: MMs01063160

Type: Neutral
Formula: C₁₉H₁₃N₃O₃

SMILES:

O=C1N(CC(=O)Nc2cc3c(nc2)cccc3)C(=O)c2c1cccc2

InChI:

InChI=1/C19H13N3O3/c23-17(21-13-9-12-5-1-4-8-16(12)20-10-13)11-22-18(24)14-6-2-3-7-15(14)19(22)25/h1-10H,11H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7459 kcal/mol

Physical Properties
Molecular Weight: 331.331 g/mol	logS: -4.5197	SlogP: 2.4695	Reactive groups: 0

Topological Properties
Globularity: 0.0574577	Sterimol/B1: 2.54346	Sterimol/B2: 4.07011	Sterimol/B3: 4.08957
Sterimol/B4: 7.17742	Sterimol/L: 16.8259

Surface and Volume Properties
Accessible surface: 568.259	Positive charged surface: 325.036	Negative charged surface: 238.205	Volume: 300
Hydrophobic surface: 423.331	Hydrophilic surface: 144.928

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.