MMsINC Database Search


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MMsINC code: MMs00079408

Type: Neutral
Formula: C₁₆H₁₄N₄O₃

SMILES:

O(C)c1cc(ccc1OC)-c1c(C#N)c(nc(OC)c1C#N)N

InChI:

InChI=1/C16H14N4O3/c1-21-12-5-4-9(6-13(12)22-2)14-10(7-17)15(19)20-16(23-3)11(14)8-18/h4-6H,1-3H3,(H2,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9937 kcal/mol

Physical Properties
Molecular Weight: 310.313 g/mol	logS: -3.74952	SlogP: 2.09997	Reactive groups: 0

Topological Properties
Globularity: 0.123042	Sterimol/B1: 3.23857	Sterimol/B2: 3.3617	Sterimol/B3: 4.68611
Sterimol/B4: 6.54085	Sterimol/L: 15.1792

Surface and Volume Properties
Accessible surface: 550.174	Positive charged surface: 406.049	Negative charged surface: 143.04	Volume: 288.375
Hydrophobic surface: 331.995	Hydrophilic surface: 218.179

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.