MMsINC Database Search


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MMsINC code: MMs01608180

Type: Neutral
Formula: C₁₉H₁₅N₃O₃

SMILES:

O1CCC2(NC(=O)N(Cc3ccc(cc3)C#N)C2=O)c2c1cccc2

InChI:

InChI=1/C19H15N3O3/c20-11-13-5-7-14(8-6-13)12-22-17(23)19(21-18(22)24)9-10-25-16-4-2-1-3-15(16)19/h1-8H,9-10,12H2,(H,21,24)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.951 kcal/mol

Physical Properties
Molecular Weight: 333.347 g/mol	logS: -4.32221	SlogP: 2.86598	Reactive groups: 0

Topological Properties
Globularity: 0.167205	Sterimol/B1: 3.0617	Sterimol/B2: 3.12718	Sterimol/B3: 4.78968
Sterimol/B4: 7.34305	Sterimol/L: 14.1099

Surface and Volume Properties
Accessible surface: 545.402	Positive charged surface: 318.968	Negative charged surface: 226.434	Volume: 307.75
Hydrophobic surface: 372.075	Hydrophilic surface: 173.327

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.