MMsINC Database Search


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

MMsINC code: MMs01228629

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

O(CC1=Nc2c(cccc2)C(=O)N1N)c1c(cccc1C)C

InChI:

InChI=1/C17H17N3O2/c1-11-6-5-7-12(2)16(11)22-10-15-19-14-9-4-3-8-13(14)17(21)20(15)18/h3-9H,10,18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.474 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -4.33704	SlogP: 2.74194	Reactive groups: 0

Topological Properties
Globularity: 0.157762	Sterimol/B1: 2.32019	Sterimol/B2: 4.75835	Sterimol/B3: 4.98294
Sterimol/B4: 7.26101	Sterimol/L: 15.9226

Surface and Volume Properties
Accessible surface: 535.519	Positive charged surface: 318.467	Negative charged surface: 217.051	Volume: 285.5
Hydrophobic surface: 431.496	Hydrophilic surface: 104.023

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.