MMsINC Database Search


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MMsINC code: MMs01109254

Type: Neutral
Formula: C₁₅H₁₅N₃O₂

SMILES:

Oc1ccccc1/C(=N\NC(=O)c1cccnc1)/CC

InChI:

InChI=1/C15H15N3O2/c1-2-13(12-7-3-4-8-14(12)19)17-18-15(20)11-6-5-9-16-10-11/h3-10,19H,2H2,1H3,(H,18,20)/b17-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7416 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -2.42599	SlogP: 2.3313	Reactive groups: 0

Topological Properties
Globularity: 0.0193049	Sterimol/B1: 2.09041	Sterimol/B2: 2.53682	Sterimol/B3: 3.42319
Sterimol/B4: 6.95968	Sterimol/L: 16.3021

Surface and Volume Properties
Accessible surface: 512.828	Positive charged surface: 317.925	Negative charged surface: 194.902	Volume: 259.375
Hydrophobic surface: 393.619	Hydrophilic surface: 119.209

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.