MMsINC Database Search


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

MMsINC code: MMs01227441

Type: Neutral
Formula: C₁₄H₁₁N₃O₂

SMILES:

o1cccc1CNC(=O)\C(=C\c1cccnc1)\C#N

InChI:

InChI=1/C14H11N3O2/c15-8-12(7-11-3-1-5-16-9-11)14(18)17-10-13-4-2-6-19-13/h1-7,9H,10H2,(H,17,18)/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6414 kcal/mol

Physical Properties
Molecular Weight: 253.261 g/mol	logS: -2.68512	SlogP: 2.16438	Reactive groups: 0

Topological Properties
Globularity: 0.0326148	Sterimol/B1: 2.52907	Sterimol/B2: 2.68977	Sterimol/B3: 3.62444
Sterimol/B4: 5.63907	Sterimol/L: 15.9808

Surface and Volume Properties
Accessible surface: 491.922	Positive charged surface: 280.782	Negative charged surface: 211.139	Volume: 239.25
Hydrophobic surface: 358.551	Hydrophilic surface: 133.371

Pharmacophoric Properties
Hydrogen bond donors: 1	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.