MMsINC Database Search


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MMsINC code: MMs00436067

Type: Neutral
Formula: C₁₅H₁₂N₄O₂

SMILES:

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

InChI:

InChI=1/C15H12N4O2/c1-20-10-5-3-4-9(6-10)13-11(7-16)14(18)19-15(21-2)12(13)8-17/h3-6H,1-2H3,(H2,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7514 kcal/mol

Physical Properties
Molecular Weight: 280.287 g/mol	logS: -3.69914	SlogP: 2.09137	Reactive groups: 0

Topological Properties
Globularity: 0.0767432	Sterimol/B1: 2.25759	Sterimol/B2: 4.91672	Sterimol/B3: 4.93888
Sterimol/B4: 5.67705	Sterimol/L: 14.6432

Surface and Volume Properties
Accessible surface: 510.43	Positive charged surface: 350.133	Negative charged surface: 158.887	Volume: 263.625
Hydrophobic surface: 296.182	Hydrophilic surface: 214.248

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.