MMsINC Database Search


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MMsINC code: MMs01751527

Type: Neutral
Formula: C₁₉H₁₇N₅O₂

SMILES:

O=C1N(CCc2ccccc2)C(=O)Nc2nc3c(nc12)ccc(N)c3C

InChI:

InChI=1/C19H17N5O2/c1-11-13(20)7-8-14-15(11)22-17-16(21-14)18(25)24(19(26)23-17)10-9-12-5-3-2-4-6-12/h2-8H,9-10,20H2,1H3,(H,22,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0341 kcal/mol

Physical Properties
Molecular Weight: 347.378 g/mol	logS: -3.30601	SlogP: 2.75079	Reactive groups: 0

Topological Properties
Globularity: 0.012233	Sterimol/B1: 2.44492	Sterimol/B2: 2.55166	Sterimol/B3: 3.05173
Sterimol/B4: 6.58224	Sterimol/L: 19.2863

Surface and Volume Properties
Accessible surface: 583.967	Positive charged surface: 357.346	Negative charged surface: 226.621	Volume: 321.5
Hydrophobic surface: 388.706	Hydrophilic surface: 195.261

Pharmacophoric Properties
Hydrogen bond donors: 2	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.