MMsINC Database Search


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MMsINC code: MMs02693372

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

O=C(Nc1ccccc1)N\N=C\c1ccc(cc1)C(C)C

InChI:

InChI=1/C17H19N3O/c1-13(2)15-10-8-14(9-11-15)12-18-20-17(21)19-16-6-4-3-5-7-16/h3-13H,1-2H3,(H2,19,20,21)/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8315 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -4.93969	SlogP: 3.9656	Reactive groups: 0

Topological Properties
Globularity: 0.0292255	Sterimol/B1: 2.44239	Sterimol/B2: 3.1237	Sterimol/B3: 4.77536
Sterimol/B4: 6.48255	Sterimol/L: 17.0272

Surface and Volume Properties
Accessible surface: 559.159	Positive charged surface: 347.25	Negative charged surface: 211.909	Volume: 290.75
Hydrophobic surface: 423.822	Hydrophilic surface: 135.337

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.