MMsINC Database Search


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MMsINC code: MMs02641104

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

O=C(NCc1ncccc1)c1cc(nc2c1cccc2)C

InChI:

InChI=1/C17H15N3O/c1-12-10-15(14-7-2-3-8-16(14)20-12)17(21)19-11-13-6-4-5-9-18-13/h2-10H,11H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1977 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -3.09562	SlogP: 3.13462	Reactive groups: 0

Topological Properties
Globularity: 0.0438793	Sterimol/B1: 1.9991	Sterimol/B2: 3.42227	Sterimol/B3: 3.97041
Sterimol/B4: 8.43383	Sterimol/L: 16.1137

Surface and Volume Properties
Accessible surface: 527.416	Positive charged surface: 327.358	Negative charged surface: 195.015	Volume: 272.375
Hydrophobic surface: 459.898	Hydrophilic surface: 67.518

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.