MMsINC Database Search


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

MMsINC code: MMs03430035

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O=C(NCCc1[nH]c2c(n1)cccc2)\C=C/c1ccccc1

InChI:

InChI=1/C18H17N3O/c22-18(11-10-14-6-2-1-3-7-14)19-13-12-17-20-15-8-4-5-9-16(15)21-17/h1-11H,12-13H2,(H,19,22)(H,20,21)/b11-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0506 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -4.11772	SlogP: 2.93497	Reactive groups: 0

Topological Properties
Globularity: 0.0372142	Sterimol/B1: 2.55873	Sterimol/B2: 3.0374	Sterimol/B3: 3.21954
Sterimol/B4: 7.30815	Sterimol/L: 16.99

Surface and Volume Properties
Accessible surface: 567.454	Positive charged surface: 353.059	Negative charged surface: 214.395	Volume: 292.5
Hydrophobic surface: 493.24	Hydrophilic surface: 74.214

Pharmacophoric Properties
Hydrogen bond donors: 3	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.