MMsINC Database Search


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MMsINC code: MMs02884268

Type: Neutral
Formula: C₁₉H₁₆N₆

SMILES:

n12nc3nc(cc(c3c1N=C(C=C2n1c2c(nc1)cccc2)C)C)C

InChI:

InChI=1/C19H16N6/c1-11-8-12(2)21-18-17(11)19-22-13(3)9-16(25(19)23-18)24-10-20-14-6-4-5-7-15(14)24/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.308 kcal/mol

Physical Properties
Molecular Weight: 328.379 g/mol	logS: -5.98632	SlogP: 3.66783	Reactive groups: 0

Topological Properties
Globularity: 0.0901676	Sterimol/B1: 3.87014	Sterimol/B2: 4.50199	Sterimol/B3: 5.01303
Sterimol/B4: 7.18272	Sterimol/L: 15.3061

Surface and Volume Properties
Accessible surface: 584.963	Positive charged surface: 353.953	Negative charged surface: 225.723	Volume: 314.25
Hydrophobic surface: 502.646	Hydrophilic surface: 82.317

Pharmacophoric Properties
Hydrogen bond donors: 0	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.