MMsINC Database Search


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

MMsINC code: MMs01301026

Type: Neutral
Formula: C₁₄H₁₄N₄O

SMILES:

O=C(Nc1n(nc(c1)C)CCC#N)c1ccccc1

InChI:

InChI=1/C14H14N4O/c1-11-10-13(18(17-11)9-5-8-15)16-14(19)12-6-3-2-4-7-12/h2-4,6-7,10H,5,9H2,1H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0039 kcal/mol

Physical Properties
Molecular Weight: 254.293 g/mol	logS: -2.56886	SlogP: 2.6239	Reactive groups: 0

Topological Properties
Globularity: 0.0290354	Sterimol/B1: 2.23188	Sterimol/B2: 2.75419	Sterimol/B3: 2.77872
Sterimol/B4: 9.87586	Sterimol/L: 14.1821

Surface and Volume Properties
Accessible surface: 505.627	Positive charged surface: 288.172	Negative charged surface: 217.455	Volume: 250.25
Hydrophobic surface: 381.322	Hydrophilic surface: 124.305

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.