MMsINC Database Search


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MMsINC code: MMs01594637

Type: Neutral
Formula: C₁₈H₁₅N₃O₃

SMILES:

O(C(C(=O)Nc1ccc(cc1)C#N)C)c1ccc(cc1OC)C#N

InChI:

InChI=1/C18H15N3O3/c1-12(18(22)21-15-6-3-13(10-19)4-7-15)24-16-8-5-14(11-20)9-17(16)23-2/h3-9,12H,1-2H3,(H,21,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.005 kcal/mol

Physical Properties
Molecular Weight: 321.336 g/mol	logS: -4.51114	SlogP: 2.84457	Reactive groups: 0

Topological Properties
Globularity: 0.0364458	Sterimol/B1: 2.3727	Sterimol/B2: 2.39954	Sterimol/B3: 4.71478
Sterimol/B4: 7.28684	Sterimol/L: 19.7245

Surface and Volume Properties
Accessible surface: 589.374	Positive charged surface: 344.273	Negative charged surface: 245.101	Volume: 305.5
Hydrophobic surface: 361.326	Hydrophilic surface: 228.048

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.