MMsINC Database Search


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MMsINC code: MMs00491522

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

O=C(N\N=C\c1ccccc1)c1ccc(NC(=O)CC)cc1

InChI:

InChI=1/C17H17N3O2/c1-2-16(21)19-15-10-8-14(9-11-15)17(22)20-18-12-13-6-4-3-5-7-13/h3-12H,2H2,1H3,(H,19,21)(H,20,22)/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2106 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -3.94937	SlogP: 2.799	Reactive groups: 0

Topological Properties
Globularity: 0.00654618	Sterimol/B1: 2.34529	Sterimol/B2: 2.55237	Sterimol/B3: 3.15672
Sterimol/B4: 6.58403	Sterimol/L: 20.3963

Surface and Volume Properties
Accessible surface: 585.776	Positive charged surface: 353.072	Negative charged surface: 232.704	Volume: 290.625
Hydrophobic surface: 444.832	Hydrophilic surface: 140.944

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.