MMsINC Database Search


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MMsINC code: MMs02816431

Type: Neutral
Formula: C₁₉H₁₆N₄O₂

SMILES:

O=C1N(C)C(=O)N=C2N(c3c(N=C12)cccc3)c1ccccc1CC

InChI:

InChI=1/C19H16N4O2/c1-3-12-8-4-6-10-14(12)23-15-11-7-5-9-13(15)20-16-17(23)21-19(25)22(2)18(16)24/h4-11H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8963 kcal/mol

Physical Properties
Molecular Weight: 332.363 g/mol	logS: -5.33847	SlogP: 3.46367	Reactive groups: 0

Topological Properties
Globularity: 0.216938	Sterimol/B1: 2.47125	Sterimol/B2: 5.65558	Sterimol/B3: 6.31158
Sterimol/B4: 6.62959	Sterimol/L: 12.4721

Surface and Volume Properties
Accessible surface: 535.795	Positive charged surface: 332.122	Negative charged surface: 203.672	Volume: 308
Hydrophobic surface: 410.34	Hydrophilic surface: 125.455

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.