MMsINC Database Search


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MMsINC code: MMs02698620

Type: Neutral
Formula: C₁₉H₁₇N₃O

SMILES:

O=C(Nc1cc(ccc1)C)c1cnc(nc1C)-c1ccccc1

InChI:

InChI=1/C19H17N3O/c1-13-7-6-10-16(11-13)22-19(23)17-12-20-18(21-14(17)2)15-8-4-3-5-9-15/h3-12H,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8973 kcal/mol

Physical Properties
Molecular Weight: 303.365 g/mol	logS: -5.7307	SlogP: 4.01274	Reactive groups: 0

Topological Properties
Globularity: 0.0116546	Sterimol/B1: 2.49493	Sterimol/B2: 2.5675	Sterimol/B3: 3.3622
Sterimol/B4: 6.8101	Sterimol/L: 18.6549

Surface and Volume Properties
Accessible surface: 568.035	Positive charged surface: 344.938	Negative charged surface: 218.36	Volume: 302.875
Hydrophobic surface: 523.039	Hydrophilic surface: 44.996

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.