MMsINC Database Search


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

MMsINC code: MMs00981687

Type: Neutral
Formula: C₁₇H₁₇N₅O

SMILES:

O=C(N1CCN(CC1)c1ncccc1)c1c2n(nc1)C=CC=C2

InChI:

InChI=1/C17H17N5O/c23-17(14-13-19-22-8-4-2-5-15(14)22)21-11-9-20(10-12-21)16-6-1-3-7-18-16/h1-8,13H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.303 kcal/mol

Physical Properties
Molecular Weight: 307.357 g/mol	logS: -1.73249	SlogP: 1.738	Reactive groups: 0

Topological Properties
Globularity: 0.0972333	Sterimol/B1: 3.79789	Sterimol/B2: 4.58475	Sterimol/B3: 4.60093
Sterimol/B4: 4.7798	Sterimol/L: 16.5576

Surface and Volume Properties
Accessible surface: 544.466	Positive charged surface: 357.637	Negative charged surface: 186.829	Volume: 291.75
Hydrophobic surface: 471.709	Hydrophilic surface: 72.757

Pharmacophoric Properties
Hydrogen bond donors: 0	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.