MMsINC Database Search


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MMsINC code: MMs02287844

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

Oc1ccc(cc1-c1nc(nc(c1)-c1ccccc1)N)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7845 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -5.51269	SlogP: 3.40682	Reactive groups: 0

Topological Properties
Globularity: 0.0584134	Sterimol/B1: 2.48072	Sterimol/B2: 2.48866	Sterimol/B3: 4.60769
Sterimol/B4: 8.41063	Sterimol/L: 14.8922

Surface and Volume Properties
Accessible surface: 529.339	Positive charged surface: 316.82	Negative charged surface: 203.788	Volume: 272.75
Hydrophobic surface: 384.418	Hydrophilic surface: 144.921

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.