MMsINC Database Search


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MMsINC code: MMs02389802

Type: Neutral
Formula: C₁₉H₁₆N₄O

SMILES:

Oc1ccc(N=Nc2ccc(N=Nc3ccccc3)cc2)cc1C

InChI:

InChI=1/C19H16N4O/c1-14-13-18(11-12-19(14)24)23-22-17-9-7-16(8-10-17)21-20-15-5-3-2-4-6-15/h2-13,24H,1H3/b21-20+,23-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4711 kcal/mol

Physical Properties
Molecular Weight: 316.364 g/mol	logS: -4.969	SlogP: 6.53142	Reactive groups: 0

Topological Properties
Globularity: 0.00185255	Sterimol/B1: 2.10839	Sterimol/B2: 2.28352	Sterimol/B3: 2.51164
Sterimol/B4: 6.83549	Sterimol/L: 20.7218

Surface and Volume Properties
Accessible surface: 611.981	Positive charged surface: 336.931	Negative charged surface: 275.05	Volume: 312
Hydrophobic surface: 567.913	Hydrophilic surface: 44.068

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.