MMsINC Database Search


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MMsINC code: MMs00826409

Type: Neutral
Formula: C₁₉H₁₅N₃O₂

SMILES:

O(\N=C(/N)\c1cccnc1)C(=O)c1ccccc1-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.678 kcal/mol

Physical Properties
Molecular Weight: 317.348 g/mol	logS: -5.09647	SlogP: 3.2259	Reactive groups: 0

Topological Properties
Globularity: 0.0284302	Sterimol/B1: 2.5621	Sterimol/B2: 3.22797	Sterimol/B3: 3.28267
Sterimol/B4: 9.57228	Sterimol/L: 15.5174

Surface and Volume Properties
Accessible surface: 572.959	Positive charged surface: 348.887	Negative charged surface: 221.715	Volume: 304.25
Hydrophobic surface: 476.602	Hydrophilic surface: 96.357

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.