MMsINC Database Search


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MMsINC code: MMs02111829

Type: Neutral
Formula: C₁₆H₁₄N₄O

SMILES:

O=C(Nc1ccc(cc1)C)c1ccc(nc1)-n1nccc1

InChI:

InChI=1/C16H14N4O/c1-12-3-6-14(7-4-12)19-16(21)13-5-8-15(17-11-13)20-10-2-9-18-20/h2-11H,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3278 kcal/mol

Physical Properties
Molecular Weight: 278.315 g/mol	logS: -3.03582	SlogP: 2.82802	Reactive groups: 0

Topological Properties
Globularity: 0.00970563	Sterimol/B1: 2.50962	Sterimol/B2: 2.68063	Sterimol/B3: 3.8529
Sterimol/B4: 3.93866	Sterimol/L: 18.5286

Surface and Volume Properties
Accessible surface: 533.317	Positive charged surface: 324.471	Negative charged surface: 208.847	Volume: 270.125
Hydrophobic surface: 442.778	Hydrophilic surface: 90.539

Pharmacophoric Properties
Hydrogen bond donors: 1	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.