MMsINC Database Search


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MMsINC code: MMs00752048

Type: Tautomer
Formula: C₂₁H₁₆N₄O₂

SMILES:

O=C(Nc1cc2c(nccc2)cc1)CC(=O)Nc1cc2c(nccc2)cc1

InChI:

InChI=1/C21H16N4O2/c26-20(24-16-5-7-18-14(11-16)3-1-9-22-18)13-21(27)25-17-6-8-19-15(12-17)4-2-10-23-19/h1-12H,13H2,(H,24,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.37 kcal/mol

Physical Properties
Molecular Weight: 356.385 g/mol	logS: -4.6424	SlogP: 3.7503	Reactive groups: 0

Topological Properties
Globularity: 0.0142068	Sterimol/B1: 2.58711	Sterimol/B2: 2.83808	Sterimol/B3: 3.05385
Sterimol/B4: 7.57632	Sterimol/L: 18.8314

Surface and Volume Properties
Accessible surface: 624.396	Positive charged surface: 392.96	Negative charged surface: 220.187	Volume: 332.625
Hydrophobic surface: 503.217	Hydrophilic surface: 121.179

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

search links for this molecule:

Parent related molecule:

MMs00752046
CHEMBRIDGE-ZINC03029319