MMsINC Database Search


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MMsINC code: MMs00063060

Type: Neutral
Formula: C₁₆H₁₄N₄O₂

SMILES:

O(CC)c1ccccc1-c1c(C#N)c(nc(OC)c1C#N)N

InChI:

InChI=1/C16H14N4O2/c1-3-22-13-7-5-4-6-10(13)14-11(8-17)15(19)20-16(21-2)12(14)9-18/h4-7H,3H2,1-2H3,(H2,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4529 kcal/mol

Physical Properties
Molecular Weight: 294.314 g/mol	logS: -4.02635	SlogP: 2.48147	Reactive groups: 0

Topological Properties
Globularity: 0.292389	Sterimol/B1: 2.2015	Sterimol/B2: 5.15516	Sterimol/B3: 5.58446
Sterimol/B4: 8.85752	Sterimol/L: 12.9147

Surface and Volume Properties
Accessible surface: 543.488	Positive charged surface: 356.761	Negative charged surface: 186.203	Volume: 280.375
Hydrophobic surface: 316.468	Hydrophilic surface: 227.02

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.