MMsINC Database Search


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MMsINC code: MMs01313001

Type: Neutral
Formula: C₁₉H₁₅N₃O₃

SMILES:

O(C(=O)Cc1c2c([nH]c1)cccc2)CC(=O)Nc1ccccc1C#N

InChI:

InChI=1/C19H15N3O3/c20-10-13-5-1-3-7-16(13)22-18(23)12-25-19(24)9-14-11-21-17-8-4-2-6-15(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)=86.314 kcal/mol

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

Topological Properties
Globularity: 0.0541092	Sterimol/B1: 3.48012	Sterimol/B2: 3.69891	Sterimol/B3: 4.96537
Sterimol/B4: 5.29074	Sterimol/L: 18.8008

Surface and Volume Properties
Accessible surface: 610.514	Positive charged surface: 345.115	Negative charged surface: 261.1	Volume: 313.25
Hydrophobic surface: 420.851	Hydrophilic surface: 189.663

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.