MMsINC Database Search


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MMsINC code: MMs00436068

Type: Neutral
Formula: C₁₆H₁₄N₄O₂

SMILES:

O(CC)c1nc(N)c(C#N)c(-c2cc(OC)ccc2)c1C#N

InChI:

InChI=1/C16H14N4O2/c1-3-22-16-13(9-18)14(12(8-17)15(19)20-16)10-5-4-6-11(7-10)21-2/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)=59.4652 kcal/mol

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

Topological Properties
Globularity: 0.0659614	Sterimol/B1: 3.02462	Sterimol/B2: 3.38983	Sterimol/B3: 4.43316
Sterimol/B4: 7.10988	Sterimol/L: 16.1856

Surface and Volume Properties
Accessible surface: 544.986	Positive charged surface: 362.963	Negative charged surface: 180.395	Volume: 281.5
Hydrophobic surface: 310.641	Hydrophilic surface: 234.345

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.