MMsINC Database Search


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MMsINC code: MMs02203778

Type: Neutral
Formula: C₁₉H₁₇N₃O

SMILES:

O(C)c1ccc(N\N=C(\c2ccccc2)/c2ncccc2)cc1

InChI:

InChI=1/C19H17N3O/c1-23-17-12-10-16(11-13-17)21-22-19(15-7-3-2-4-8-15)18-9-5-6-14-20-18/h2-14,21H,1H3/b22-19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.356 kcal/mol

Physical Properties
Molecular Weight: 303.365 g/mol	logS: -4.01877	SlogP: 3.9547	Reactive groups: 0

Topological Properties
Globularity: 0.0245447	Sterimol/B1: 3.1303	Sterimol/B2: 3.22816	Sterimol/B3: 5.10284
Sterimol/B4: 7.25006	Sterimol/L: 16.326

Surface and Volume Properties
Accessible surface: 572.548	Positive charged surface: 353.285	Negative charged surface: 219.263	Volume: 304.875
Hydrophobic surface: 537.804	Hydrophilic surface: 34.744

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.