MMsINC Database Search


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

MMsINC code: MMs00076283

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

o1c2cccnc2nc1-c1cccc(NC(=O)CCC)c1C

InChI:

InChI=1/C17H17N3O2/c1-3-6-15(21)19-13-8-4-7-12(11(13)2)17-20-16-14(22-17)9-5-10-18-16/h4-5,7-10H,3,6H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2071 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -6.23894	SlogP: 3.93682	Reactive groups: 0

Topological Properties
Globularity: 0.0241287	Sterimol/B1: 2.7233	Sterimol/B2: 3.01414	Sterimol/B3: 3.16797
Sterimol/B4: 6.3772	Sterimol/L: 18.8242

Surface and Volume Properties
Accessible surface: 554.943	Positive charged surface: 365.145	Negative charged surface: 189.797	Volume: 287.125
Hydrophobic surface: 443.864	Hydrophilic surface: 111.079

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.