MMsINC Database Search


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

MMsINC code: MMs01751429

Type: Neutral
Formula: C₁₈H₁₄N₄O

SMILES:

O(C)c1ccc(Nc2nc(cc(n2)C#N)-c2ccccc2)cc1

InChI:

InChI=1/C18H14N4O/c1-23-16-9-7-14(8-10-16)20-18-21-15(12-19)11-17(22-18)13-5-3-2-4-6-13/h2-11H,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3075 kcal/mol

Physical Properties
Molecular Weight: 302.337 g/mol	logS: -5.45921	SlogP: 3.76748	Reactive groups: 0

Topological Properties
Globularity: 0.0129871	Sterimol/B1: 2.54785	Sterimol/B2: 3.18014	Sterimol/B3: 4.17678
Sterimol/B4: 6.75996	Sterimol/L: 18.5443

Surface and Volume Properties
Accessible surface: 560.237	Positive charged surface: 330.131	Negative charged surface: 224.139	Volume: 292.875
Hydrophobic surface: 416.367	Hydrophilic surface: 143.87

Pharmacophoric Properties
Hydrogen bond donors: 1	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.