MMsINC Database Search


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MMsINC code: MMs00127857

Type: Neutral
Formula: C₁₆H₁₆N₄O

SMILES:

O(CC)c1ccc(Nc2nc(N)c3c(n2)cccc3)cc1

InChI:

InChI=1/C16H16N4O/c1-2-21-12-9-7-11(8-10-12)18-16-19-14-6-4-3-5-13(14)15(17)20-16/h3-10H,2H2,1H3,(H3,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1544 kcal/mol

Physical Properties
Molecular Weight: 280.331 g/mol	logS: -4.76621	SlogP: 3.3543	Reactive groups: 0

Topological Properties
Globularity: 0.0178267	Sterimol/B1: 2.74256	Sterimol/B2: 2.84706	Sterimol/B3: 3.08836
Sterimol/B4: 6.12906	Sterimol/L: 17.2472

Surface and Volume Properties
Accessible surface: 526.26	Positive charged surface: 338.469	Negative charged surface: 182.673	Volume: 271.375
Hydrophobic surface: 379.237	Hydrophilic surface: 147.023

Pharmacophoric Properties
Hydrogen bond donors: 2	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.