MMsINC Database Search


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MMsINC code: MMs00788195

Type: Neutral
Formula: C₁₉H₁₃N₃O

SMILES:

O(CC#C)c1cc(ccc1)\C=C(/C#N)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H13N3O/c1-2-10-23-16-7-5-6-14(12-16)11-15(13-20)19-21-17-8-3-4-9-18(17)22-19/h1,3-9,11-12H,10H2,(H,21,22)/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6182 kcal/mol

Physical Properties
Molecular Weight: 299.333 g/mol	logS: -5.23967	SlogP: 3.63909	Reactive groups: 0

Topological Properties
Globularity: 0.0164345	Sterimol/B1: 2.11156	Sterimol/B2: 2.41026	Sterimol/B3: 4.02607
Sterimol/B4: 8.06762	Sterimol/L: 17.9754

Surface and Volume Properties
Accessible surface: 573.529	Positive charged surface: 283.452	Negative charged surface: 290.077	Volume: 296.625
Hydrophobic surface: 448.808	Hydrophilic surface: 124.721

Pharmacophoric Properties
Hydrogen bond donors: 2	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.