MMsINC Database Search


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MMsINC code: MMs00359663

Type: Neutral
Formula: C₁₉H₁₅N₃O₂

SMILES:

O(\N=C(/N)\c1ncccc1)C(=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C19H15N3O2/c20-18(17-8-4-5-13-21-17)22-24-19(23)16-11-9-15(10-12-16)14-6-2-1-3-7-14/h1-13H,(H2,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.354 kcal/mol

Physical Properties
Molecular Weight: 317.348 g/mol	logS: -5.24939	SlogP: 3.2259	Reactive groups: 0

Topological Properties
Globularity: 1.30885e-07	Sterimol/B1: 2.09896	Sterimol/B2: 2.10039	Sterimol/B3: 3.55729
Sterimol/B4: 4.82347	Sterimol/L: 20.5041

Surface and Volume Properties
Accessible surface: 585.618	Positive charged surface: 313.317	Negative charged surface: 261.23	Volume: 303.75
Hydrophobic surface: 464.236	Hydrophilic surface: 121.382

Pharmacophoric Properties
Hydrogen bond donors: 1	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.