MMsINC Database Search


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MMsINC code: MMs02279045

Type: Neutral
Formula: C₁₆H₁₆N₄O

SMILES:

O(C)c1ccc(cc1)CNc1nc2c(nc1)cc(N)cc2

InChI:

InChI=1/C16H16N4O/c1-21-13-5-2-11(3-6-13)9-19-16-10-18-15-8-12(17)4-7-14(15)20-16/h2-8,10H,9,17H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1648 kcal/mol

Physical Properties
Molecular Weight: 280.331 g/mol	logS: -2.33096	SlogP: 3.0991	Reactive groups: 0

Topological Properties
Globularity: 0.036673	Sterimol/B1: 2.89933	Sterimol/B2: 3.19065	Sterimol/B3: 4.51727
Sterimol/B4: 4.77364	Sterimol/L: 18.9909

Surface and Volume Properties
Accessible surface: 543.903	Positive charged surface: 378.765	Negative charged surface: 165.137	Volume: 273.5
Hydrophobic surface: 396.833	Hydrophilic surface: 147.07

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.