MMsINC Database Search


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MMsINC code: MMs00492714

Type: Neutral
Formula: C₁₅H₁₅N₃O₃

SMILES:

O(C)c1cc(OC)ccc1\C=N\NC(=O)c1cccnc1

InChI:

InChI=1/C15H15N3O3/c1-20-13-6-5-11(14(8-13)21-2)10-17-18-15(19)12-4-3-7-16-9-12/h3-10H,1-2H3,(H,18,19)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.853 kcal/mol

Physical Properties
Molecular Weight: 285.303 g/mol	logS: -2.38077	SlogP: 1.8627	Reactive groups: 0

Topological Properties
Globularity: 0.00436808	Sterimol/B1: 2.37497	Sterimol/B2: 2.37611	Sterimol/B3: 3.5712
Sterimol/B4: 5.74673	Sterimol/L: 18.6279

Surface and Volume Properties
Accessible surface: 540.058	Positive charged surface: 406.612	Negative charged surface: 133.446	Volume: 272.875
Hydrophobic surface: 445.016	Hydrophilic surface: 95.042

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.