MMsINC Database Search


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

MMsINC code: MMs00125519

Type: Neutral
Formula: C₁₇H₁₇N₃O₃

SMILES:

OC1(N(N=C(C1)CC)C(=O)c1ccccc1O)c1cccnc1

InChI:

InChI=1/C17H17N3O3/c1-2-13-10-17(23,12-6-5-9-18-11-12)20(19-13)16(22)14-7-3-4-8-15(14)21/h3-9,11,21,23H,2,10H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.176 kcal/mol

Physical Properties
Molecular Weight: 311.341 g/mol	logS: -2.20418	SlogP: 2.5559	Reactive groups: 0

Topological Properties
Globularity: 0.174102	Sterimol/B1: 2.52186	Sterimol/B2: 3.96123	Sterimol/B3: 4.68092
Sterimol/B4: 9.07442	Sterimol/L: 13.612

Surface and Volume Properties
Accessible surface: 529.475	Positive charged surface: 352.497	Negative charged surface: 176.978	Volume: 291.875
Hydrophobic surface: 400.122	Hydrophilic surface: 129.353

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.