MMsINC Database Search


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MMsINC code: MMs03704660

Type: Neutral
Formula: C₁₉H₁₆N₄O

SMILES:

O(CC)c1ccccc1-c1cc(nc(N)c1C#N)-c1ccncc1

InChI:

InChI=1/C19H16N4O/c1-2-24-18-6-4-3-5-14(18)15-11-17(13-7-9-22-10-8-13)23-19(21)16(15)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)=80.4128 kcal/mol

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

Topological Properties
Globularity: 0.182706	Sterimol/B1: 2.15205	Sterimol/B2: 2.88458	Sterimol/B3: 6.48268
Sterimol/B4: 7.69194	Sterimol/L: 14.1053

Surface and Volume Properties
Accessible surface: 574.971	Positive charged surface: 372.529	Negative charged surface: 195.405	Volume: 310.375
Hydrophobic surface: 403.965	Hydrophilic surface: 171.006

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.