MMsINC Database Search


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MMsINC code: MMs03025267

Type: Neutral
Formula: C₁₈H₁₆N₄O₂

SMILES:

O=C/1N(c2c(cccc2)\C\1=N/N=C/c1ccc(NC(=O)C)cc1)C

InChI:

InChI=1/C18H16N4O2/c1-12(23)20-14-9-7-13(8-10-14)11-19-21-17-15-5-3-4-6-16(15)22(2)18(17)24/h3-11H,1-2H3,(H,20,23)/b19-11+,21-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.598 kcal/mol

Physical Properties
Molecular Weight: 320.352 g/mol	logS: -4.24609	SlogP: 2.4446	Reactive groups: 0

Topological Properties
Globularity: 0.00641064	Sterimol/B1: 2.54396	Sterimol/B2: 2.56921	Sterimol/B3: 3.75242
Sterimol/B4: 6.85059	Sterimol/L: 17.9197

Surface and Volume Properties
Accessible surface: 583.079	Positive charged surface: 357.619	Negative charged surface: 225.46	Volume: 306.125
Hydrophobic surface: 439.069	Hydrophilic surface: 144.01

Pharmacophoric Properties
Hydrogen bond donors: 1	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.