MMsINC Database Search


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

MMsINC code: MMs02633658

Type: Neutral
Formula: C₁₄H₁₂N₄O

SMILES:

O=C1N(\N=C\c2cccnc2)C(=CC(C)=C1C#N)C

InChI:

InChI=1/C14H12N4O/c1-10-6-11(2)18(14(19)13(10)7-15)17-9-12-4-3-5-16-8-12/h3-6,8-9H,1-2H3/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0409 kcal/mol

Physical Properties
Molecular Weight: 252.277 g/mol	logS: -2.35687	SlogP: 2.00158	Reactive groups: 0

Topological Properties
Globularity: 0.0502359	Sterimol/B1: 3.08062	Sterimol/B2: 3.4228	Sterimol/B3: 5.05081
Sterimol/B4: 5.2169	Sterimol/L: 15.0524

Surface and Volume Properties
Accessible surface: 486.471	Positive charged surface: 292.197	Negative charged surface: 194.274	Volume: 245.375
Hydrophobic surface: 361.162	Hydrophilic surface: 125.309

Pharmacophoric Properties
Hydrogen bond donors: 0	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.