MMsINC Database Search


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MMsINC code: MMs03107797

Type: Neutral
Formula: C₁₉H₁₆N₄O

SMILES:

o1nc(C)c(-c2cc3c(ncnc3Nc3ccccc3)cc2)c1C

InChI:

InChI=1/C19H16N4O/c1-12-18(13(2)24-23-12)14-8-9-17-16(10-14)19(21-11-20-17)22-15-6-4-3-5-7-15/h3-11H,1-2H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3334 kcal/mol

Physical Properties
Molecular Weight: 316.364 g/mol	logS: -5.76551	SlogP: 4.64524	Reactive groups: 0

Topological Properties
Globularity: 0.106867	Sterimol/B1: 2.34463	Sterimol/B2: 4.90035	Sterimol/B3: 5.31757
Sterimol/B4: 6.36487	Sterimol/L: 15.4927

Surface and Volume Properties
Accessible surface: 562.506	Positive charged surface: 324.658	Negative charged surface: 232.366	Volume: 304.875
Hydrophobic surface: 463.88	Hydrophilic surface: 98.626

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.