MMsINC Database Search


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

MMsINC code: MMs02366834

Type: Neutral
Formula: C₁₂H₁₀N₄O

SMILES:

Oc1ccccc1-c1nc(ncc1C)NC#N

InChI:

InChI=1/C12H10N4O/c1-8-6-14-12(15-7-13)16-11(8)9-4-2-3-5-10(9)17/h2-6,17H,1H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.4863 kcal/mol

Physical Properties
Molecular Weight: 226.239 g/mol	logS: -3.31297	SlogP: 2.0506	Reactive groups: 0

Topological Properties
Globularity: 0.0942215	Sterimol/B1: 2.22141	Sterimol/B2: 2.84449	Sterimol/B3: 3.68002
Sterimol/B4: 6.42822	Sterimol/L: 14.2004

Surface and Volume Properties
Accessible surface: 434.045	Positive charged surface: 266.72	Negative charged surface: 164.979	Volume: 213.5
Hydrophobic surface: 251.774	Hydrophilic surface: 182.271

Pharmacophoric Properties
Hydrogen bond donors: 2	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.