MMsINC Database Search


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

MMsINC code: MMs00501959

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

O=C(NCCc1c2c([nH]c1)cccc2)c1ccccc1N

InChI:

InChI=1/C17H17N3O/c18-15-7-3-1-6-14(15)17(21)19-10-9-12-11-20-16-8-4-2-5-13(12)16/h1-8,11,20H,9-10,18H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2996 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -3.37116	SlogP: 2.72257	Reactive groups: 0

Topological Properties
Globularity: 0.0732822	Sterimol/B1: 2.19072	Sterimol/B2: 2.31655	Sterimol/B3: 4.87251
Sterimol/B4: 6.02773	Sterimol/L: 16.8564

Surface and Volume Properties
Accessible surface: 535.711	Positive charged surface: 325.2	Negative charged surface: 206.071	Volume: 278.375
Hydrophobic surface: 405.66	Hydrophilic surface: 130.051

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