MMsINC Database Search


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

MMsINC code: MMs03110646

Type: Neutral
Formula: C₁₅H₁₅N₃O₃

SMILES:

O(CC(O\N=C(/N)\c1ccncc1)=O)c1ccc(cc1)C

InChI:

InChI=1/C15H15N3O3/c1-11-2-4-13(5-3-11)20-10-14(19)21-18-15(16)12-6-8-17-9-7-12/h2-9H,10H2,1H3,(H2,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5317 kcal/mol

Physical Properties
Molecular Weight: 285.303 g/mol	logS: -3.22083	SlogP: 1.63252	Reactive groups: 0

Topological Properties
Globularity: 0.00340349	Sterimol/B1: 2.37674	Sterimol/B2: 2.51226	Sterimol/B3: 3.58706
Sterimol/B4: 4.82211	Sterimol/L: 19.1886

Surface and Volume Properties
Accessible surface: 559.15	Positive charged surface: 362.517	Negative charged surface: 196.633	Volume: 269.375
Hydrophobic surface: 422.535	Hydrophilic surface: 136.615

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.