MMsINC Database Search


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MMsINC code: MMs01947649

Type: Neutral
Formula: C₁₆H₁₆N₄O

SMILES:

O=C(NCc1ncccc1)CCn1c2c(nc1)cccc2

InChI:

InChI=1/C16H16N4O/c21-16(18-11-13-5-3-4-9-17-13)8-10-20-12-19-14-6-1-2-7-15(14)20/h1-7,9,12H,8,10-11H2,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9822 kcal/mol

Physical Properties
Molecular Weight: 280.331 g/mol	logS: -2.41576	SlogP: 2.6706	Reactive groups: 0

Topological Properties
Globularity: 0.056262	Sterimol/B1: 2.73859	Sterimol/B2: 2.8416	Sterimol/B3: 4.04936
Sterimol/B4: 6.29657	Sterimol/L: 16.7644

Surface and Volume Properties
Accessible surface: 547.475	Positive charged surface: 359.502	Negative charged surface: 187.973	Volume: 276.625
Hydrophobic surface: 453.229	Hydrophilic surface: 94.246

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.