MMsINC Database Search


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MMsINC code: MMs00598534

Type: Neutral
Formula: C₁₅H₁₅N₃O₂

SMILES:

O(CC(=O)N\N=C\c1cccnc1)c1ccccc1C

InChI:

InChI=1/C15H15N3O2/c1-12-5-2-3-7-14(12)20-11-15(19)18-17-10-13-6-4-8-16-9-13/h2-10H,11H2,1H3,(H,18,19)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2986 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -2.5173	SlogP: 1.91912	Reactive groups: 0

Topological Properties
Globularity: 0.00387337	Sterimol/B1: 2.01899	Sterimol/B2: 2.37804	Sterimol/B3: 2.51228
Sterimol/B4: 6.73064	Sterimol/L: 18.4265

Surface and Volume Properties
Accessible surface: 542.105	Positive charged surface: 357.104	Negative charged surface: 185.001	Volume: 264.375
Hydrophobic surface: 438.53	Hydrophilic surface: 103.575

Pharmacophoric Properties
Hydrogen bond donors: 1	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.