MMsINC Database Search


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MMsINC code: MMs00102226

Type: Neutral
Formula: C₁₅H₁₁N₃O

SMILES:

O=C(Nc1ccccc1)\C(=C/c1cccnc1)\C#N

InChI:

InChI=1/C15H11N3O/c16-10-13(9-12-5-4-8-17-11-12)15(19)18-14-6-2-1-3-7-14/h1-9,11H,(H,18,19)/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9534 kcal/mol

Physical Properties
Molecular Weight: 249.273 g/mol	logS: -2.98951	SlogP: 2.62728	Reactive groups: 0

Topological Properties
Globularity: 0.0116177	Sterimol/B1: 2.19276	Sterimol/B2: 3.41416	Sterimol/B3: 3.83387
Sterimol/B4: 4.40448	Sterimol/L: 16.482

Surface and Volume Properties
Accessible surface: 483.363	Positive charged surface: 281.711	Negative charged surface: 201.652	Volume: 242.125
Hydrophobic surface: 375.439	Hydrophilic surface: 107.924

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.