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MMsINC code: MMs00305577

Type: Neutral
Formula: C₁₈H₁₅N₃O

SMILES:

O(C)c1ccc(cc1)\C=C(\C#N)/c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C18H15N3O/c1-12-3-8-16-17(9-12)21-18(20-16)14(11-19)10-13-4-6-15(22-2)7-5-13/h3-10H,1-2H3,(H,20,21)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6706 kcal/mol

Physical Properties
Molecular Weight: 289.338 g/mol	logS: -4.79494	SlogP: 3.9441	Reactive groups: 0

Topological Properties
Globularity: 0.0137402	Sterimol/B1: 2.30215	Sterimol/B2: 2.6781	Sterimol/B3: 2.9593
Sterimol/B4: 6.51227	Sterimol/L: 19.0177

Surface and Volume Properties
Accessible surface: 555.918	Positive charged surface: 338.976	Negative charged surface: 216.942	Volume: 287.625
Hydrophobic surface: 456.045	Hydrophilic surface: 99.873

Pharmacophoric Properties
Hydrogen bond donors: 2	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.