MMsINC Database Search


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MMsINC code: MMs01956899

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

o1nc(nc1-c1ccccc1C(=O)NC)-c1ccccc1C

InChI:

InChI=1/C17H15N3O2/c1-11-7-3-4-8-12(11)15-19-17(22-20-15)14-10-6-5-9-13(14)16(21)18-2/h3-10H,1-2H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.401 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -6.65762	SlogP: 3.07162	Reactive groups: 0

Topological Properties
Globularity: 0.0666819	Sterimol/B1: 2.49447	Sterimol/B2: 3.69969	Sterimol/B3: 5.03295
Sterimol/B4: 7.18336	Sterimol/L: 15.0826

Surface and Volume Properties
Accessible surface: 541.9	Positive charged surface: 338.684	Negative charged surface: 203.215	Volume: 278
Hydrophobic surface: 476.745	Hydrophilic surface: 65.155

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.