MMsINC Database Search


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MMsINC code: MMs00094531

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

O=C(NCc1cccnc1)\C(=C\c1ccc(cc1)C)\C#N

InChI:

InChI=1/C17H15N3O/c1-13-4-6-14(7-5-13)9-16(10-18)17(21)20-12-15-3-2-8-19-11-15/h2-9,11H,12H2,1H3,(H,20,21)/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0114 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -3.40747	SlogP: 2.8798	Reactive groups: 0

Topological Properties
Globularity: 0.0366428	Sterimol/B1: 2.55757	Sterimol/B2: 3.48168	Sterimol/B3: 3.87794
Sterimol/B4: 5.48715	Sterimol/L: 17.6266

Surface and Volume Properties
Accessible surface: 549.322	Positive charged surface: 335.149	Negative charged surface: 214.173	Volume: 276.875
Hydrophobic surface: 432.032	Hydrophilic surface: 117.29

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.