MMsINC Database Search


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MMsINC code: MMs01608181

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1826 kcal/mol

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

Topological Properties
Globularity: 0.104673	Sterimol/B1: 2.54953	Sterimol/B2: 3.5806	Sterimol/B3: 4.73592
Sterimol/B4: 7.12471	Sterimol/L: 17.0157

Surface and Volume Properties
Accessible surface: 548.879	Positive charged surface: 314.5	Negative charged surface: 234.378	Volume: 307.125
Hydrophobic surface: 378.998	Hydrophilic surface: 169.881

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.