MMsINC Database Search


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MMsINC code: MMs01675859

Type: Neutral
Formula: C₁₉H₁₆N₄O

SMILES:

Oc1c2c(ccc1/C(=N\Nc1[nH]c3c(n1)cccc3)/C)cccc2

InChI:

InChI=1/C19H16N4O/c1-12(14-11-10-13-6-2-3-7-15(13)18(14)24)22-23-19-20-16-8-4-5-9-17(16)21-19/h2-11,24H,1H3,(H2,20,21,23)/b22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.896 kcal/mol

Physical Properties
Molecular Weight: 316.364 g/mol	logS: -5.85044	SlogP: 4.2578	Reactive groups: 0

Topological Properties
Globularity: 0.00308181	Sterimol/B1: 1.969	Sterimol/B2: 2.14871	Sterimol/B3: 2.5097
Sterimol/B4: 8.65871	Sterimol/L: 17.7819

Surface and Volume Properties
Accessible surface: 568.825	Positive charged surface: 329.933	Negative charged surface: 228.27	Volume: 304.125
Hydrophobic surface: 463.431	Hydrophilic surface: 105.394

Pharmacophoric Properties
Hydrogen bond donors: 4	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.