MMsINC Database Search


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MMsINC code: MMs03394961

Type: Neutral
Formula: C₁₉H₁₃N₃O

SMILES:

Oc1nc(nc2c1cccc2)/C(=C\C=C/c1ccccc1)/C#N

InChI:

InChI=1/C19H13N3O/c20-13-15(10-6-9-14-7-2-1-3-8-14)18-21-17-12-5-4-11-16(17)19(23)22-18/h1-12H,(H,21,22,23)/b9-6-,15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.879 kcal/mol

Physical Properties
Molecular Weight: 299.333 g/mol	logS: -5.68251	SlogP: 3.95578	Reactive groups: 0

Topological Properties
Globularity: 0.0216787	Sterimol/B1: 2.73879	Sterimol/B2: 3.19344	Sterimol/B3: 5.03851
Sterimol/B4: 5.33485	Sterimol/L: 16.8341

Surface and Volume Properties
Accessible surface: 548.473	Positive charged surface: 285.406	Negative charged surface: 258.327	Volume: 291
Hydrophobic surface: 394.109	Hydrophilic surface: 154.364

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.