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MMsINC code: MMs00945949

Type: Tautomer
Formula: C₁₉H₁₆N₄

SMILES:

n12c(nc(-c3cccnc3)c1Nc1ccccc1C)C=CC=C2

InChI:

InChI=1/C19H16N4/c1-14-7-2-3-9-16(14)21-19-18(15-8-6-11-20-13-15)22-17-10-4-5-12-23(17)19/h2-13,21H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.678 kcal/mol

Physical Properties
Molecular Weight: 300.365 g/mol	logS: -3.84481	SlogP: 4.49462	Reactive groups: 0

Topological Properties
Globularity: 0.172105	Sterimol/B1: 2.2969	Sterimol/B2: 2.55331	Sterimol/B3: 6.12443
Sterimol/B4: 9.93757	Sterimol/L: 13.1145

Surface and Volume Properties
Accessible surface: 541.921	Positive charged surface: 324.469	Negative charged surface: 217.452	Volume: 301.25
Hydrophobic surface: 505.481	Hydrophilic surface: 36.44

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs00945948
CHEMDIV-ZINC04733716