MMsINC Database Search


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

MMsINC code: MMs00447624

Type: Neutral
Formula: C₁₃H₁₃N₃O

SMILES:

O=C(NCCc1c2c([nH]c1)cccc2)CC#N

InChI:

InChI=1/C13H13N3O/c14-7-5-13(17)15-8-6-10-9-16-12-4-2-1-3-11(10)12/h1-4,9,16H,5-6,8H2,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6863 kcal/mol

Physical Properties
Molecular Weight: 227.267 g/mol	logS: -2.14167	SlogP: 1.74025	Reactive groups: 0

Topological Properties
Globularity: 0.0587277	Sterimol/B1: 2.54489	Sterimol/B2: 3.01047	Sterimol/B3: 3.95179
Sterimol/B4: 6.72233	Sterimol/L: 15.2861

Surface and Volume Properties
Accessible surface: 470.859	Positive charged surface: 285.31	Negative charged surface: 180.829	Volume: 225.375
Hydrophobic surface: 293.118	Hydrophilic surface: 177.741

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.