MMsINC Database Search


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MMsINC code: MMs03703015

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

O=Cc1c2c(n(c1)CC(=O)Nc1nc(ccc1)C)cccc2

InChI:

InChI=1/C17H15N3O2/c1-12-5-4-8-16(18-12)19-17(22)10-20-9-13(11-21)14-6-2-3-7-15(14)20/h2-9,11H,10H2,1H3,(H,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8837 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -2.93784	SlogP: 3.06232	Reactive groups: 1

Topological Properties
Globularity: 0.171116	Sterimol/B1: 2.21847	Sterimol/B2: 4.37606	Sterimol/B3: 5.9353
Sterimol/B4: 6.84118	Sterimol/L: 14.5425

Surface and Volume Properties
Accessible surface: 545.033	Positive charged surface: 325.133	Negative charged surface: 214.64	Volume: 283.75
Hydrophobic surface: 418.749	Hydrophilic surface: 126.284

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.