MMsINC Database Search


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MMsINC code: MMs01671382

Type: Neutral
Formula: C₁₉H₁₇N₅O₂

SMILES:

O=C1n2nc(nc2-c2c(N1CC(=O)Nc1ccc(cc1)C)cccc2)C

InChI:

InChI=1/C19H17N5O2/c1-12-7-9-14(10-8-12)21-17(25)11-23-16-6-4-3-5-15(16)18-20-13(2)22-24(18)19(23)26/h3-10H,11H2,1-2H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.689 kcal/mol

Physical Properties
Molecular Weight: 347.378 g/mol	logS: -5.32659	SlogP: 2.98874	Reactive groups: 0

Topological Properties
Globularity: 0.0869113	Sterimol/B1: 2.34027	Sterimol/B2: 4.19972	Sterimol/B3: 5.65856
Sterimol/B4: 7.37675	Sterimol/L: 17.1016

Surface and Volume Properties
Accessible surface: 603.4	Positive charged surface: 353.526	Negative charged surface: 249.874	Volume: 323.125
Hydrophobic surface: 483.515	Hydrophilic surface: 119.885

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.