MMsINC Database Search


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MMsINC code: MMs01662746

Type: Neutral
Formula: C₁₉H₁₅N₃O₃

SMILES:

O(C(=O)Cc1c2c([nH]c1)cccc2)CC(=O)Nc1ccc(cc1)C#N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5054 kcal/mol

Physical Properties
Molecular Weight: 333.347 g/mol	logS: -4.46534	SlogP: 2.76395	Reactive groups: 1

Topological Properties
Globularity: 0.0306335	Sterimol/B1: 2.4262	Sterimol/B2: 2.45772	Sterimol/B3: 4.03857
Sterimol/B4: 6.66539	Sterimol/L: 20.8341

Surface and Volume Properties
Accessible surface: 617.78	Positive charged surface: 354.256	Negative charged surface: 259.524	Volume: 313.375
Hydrophobic surface: 411.945	Hydrophilic surface: 205.835

Pharmacophoric Properties
Hydrogen bond donors: 2	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.