MMsINC Database Search


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

MMsINC code: MMs01741021

Type: Neutral
Formula: C₁₃H₁₁N₃O

SMILES:

O=C(Nc1ccc(cc1)C=C(C#N)C#N)CC

InChI:

InChI=1/C13H11N3O/c1-2-13(17)16-12-5-3-10(4-6-12)7-11(8-14)9-15/h3-7H,2H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.733 kcal/mol

Physical Properties
Molecular Weight: 225.251 g/mol	logS: -3.03981	SlogP: 2.46567	Reactive groups: 0

Topological Properties
Globularity: 0.0260875	Sterimol/B1: 2.53197	Sterimol/B2: 3.02019	Sterimol/B3: 3.53698
Sterimol/B4: 5.50592	Sterimol/L: 16.1474

Surface and Volume Properties
Accessible surface: 463.976	Positive charged surface: 261.123	Negative charged surface: 202.853	Volume: 225.25
Hydrophobic surface: 255.804	Hydrophilic surface: 208.172

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.