MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00315058

Type: Neutral
Formula: C₁₅H₁₅N₃O₄

SMILES:

O(C)c1cccc(OC)c1C(O\N=C(/N)\c1ccncc1)=O

InChI:

InChI=1/C15H15N3O4/c1-20-11-4-3-5-12(21-2)13(11)15(19)22-18-14(16)10-6-8-17-9-7-10/h3-9H,1-2H3,(H2,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.46 kcal/mol

Physical Properties
Molecular Weight: 301.302 g/mol	logS: -2.77085	SlogP: 1.5761	Reactive groups: 0

Topological Properties
Globularity: 0.0902584	Sterimol/B1: 2.35235	Sterimol/B2: 4.01448	Sterimol/B3: 4.07794
Sterimol/B4: 9.5239	Sterimol/L: 15.7837

Surface and Volume Properties
Accessible surface: 560.065	Positive charged surface: 409.749	Negative charged surface: 150.316	Volume: 274.875
Hydrophobic surface: 434.064	Hydrophilic surface: 126.001

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.