MMsINC Database Search


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MMsINC code: MMs03704486

Type: Neutral
Formula: C₁₉H₁₆N₄O

SMILES:

O(CC)c1ccc(cc1)-c1cc(nc(N)c1C#N)-c1ccncc1

InChI:

InChI=1/C19H16N4O/c1-2-24-15-5-3-13(4-6-15)16-11-18(14-7-9-22-10-8-14)23-19(21)17(16)12-20/h3-11H,2H2,1H3,(H2,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2592 kcal/mol

Physical Properties
Molecular Weight: 316.364 g/mol	logS: -4.45082	SlogP: 3.66318	Reactive groups: 0

Topological Properties
Globularity: 0.026015	Sterimol/B1: 2.79194	Sterimol/B2: 3.40642	Sterimol/B3: 4.67772
Sterimol/B4: 7.31006	Sterimol/L: 17.578

Surface and Volume Properties
Accessible surface: 577.863	Positive charged surface: 373.677	Negative charged surface: 194.292	Volume: 311.125
Hydrophobic surface: 395.555	Hydrophilic surface: 182.308

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.