MMsINC Database Search


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MMsINC code: MMs00074390

Type: Neutral
Formula: C₁₉H₁₃N₃O

SMILES:

O=C1NC(=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)=61.0494 kcal/mol

Physical Properties
Molecular Weight: 299.333 g/mol	logS: -5.98485	SlogP: 3.62338	Reactive groups: 0

Topological Properties
Globularity: 6.57448e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09928	Sterimol/B3: 4.5181
Sterimol/B4: 5.619	Sterimol/L: 18.3328

Surface and Volume Properties
Accessible surface: 562.61	Positive charged surface: 272.084	Negative charged surface: 290.526	Volume: 293.625
Hydrophobic surface: 427.402	Hydrophilic surface: 135.208

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.