MMsINC Database Search


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MMsINC code: MMs00094540

Type: Neutral
Formula: C₁₈H₁₅N₃O

SMILES:

O=C(NCc1cccnc1)\C(=C/C=C/c1ccccc1)\C#N

InChI:

InChI=1/C18H15N3O/c19-12-17(10-4-8-15-6-2-1-3-7-15)18(22)21-14-16-9-5-11-20-13-16/h1-11,13H,14H2,(H,21,22)/b8-4+,17-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9969 kcal/mol

Physical Properties
Molecular Weight: 289.338 g/mol	logS: -4.06627	SlogP: 3.12758	Reactive groups: 0

Topological Properties
Globularity: 0.027532	Sterimol/B1: 2.6927	Sterimol/B2: 3.53048	Sterimol/B3: 3.62107
Sterimol/B4: 7.95388	Sterimol/L: 18.4278

Surface and Volume Properties
Accessible surface: 573.229	Positive charged surface: 332.097	Negative charged surface: 241.132	Volume: 292.25
Hydrophobic surface: 450.75	Hydrophilic surface: 122.479

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.