MMsINC Database Search


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MMsINC code: MMs00104599

Type: Neutral
Formula: C₁₉H₁₃N₃O₂

SMILES:

o1c2c(nc1-c1ccc(NC(=O)c3cccnc3)cc1)cccc2

InChI:

InChI=1/C19H13N3O2/c23-18(14-4-3-11-20-12-14)21-15-9-7-13(8-10-15)19-22-16-5-1-2-6-17(16)24-19/h1-12H,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3272 kcal/mol

Physical Properties
Molecular Weight: 315.332 g/mol	logS: -5.4124	SlogP: 4.1421	Reactive groups: 0

Topological Properties
Globularity: 0.00640534	Sterimol/B1: 2.43404	Sterimol/B2: 2.74818	Sterimol/B3: 3.79647
Sterimol/B4: 4.45043	Sterimol/L: 20.0829

Surface and Volume Properties
Accessible surface: 573.375	Positive charged surface: 341.638	Negative charged surface: 231.737	Volume: 295.75
Hydrophobic surface: 481.48	Hydrophilic surface: 91.895

Pharmacophoric Properties
Hydrogen bond donors: 1	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.