MMsINC Database Search


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

MMsINC code: MMs02141695

Type: Neutral
Formula: C₁₀H₈N₄

SMILES:

N(C=C(C#N)C#N)c1ccccc1N

InChI:

InChI=1/C10H8N4/c11-5-8(6-12)7-14-10-4-2-1-3-9(10)13/h1-4,7,14H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4876 kcal/mol

Physical Properties
Molecular Weight: 184.202 g/mol	logS: -1.93912	SlogP: 1.61177	Reactive groups: 0

Topological Properties
Globularity: 1.07197e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09877	Sterimol/B3: 3.47321
Sterimol/B4: 5.19223	Sterimol/L: 12.6451

Surface and Volume Properties
Accessible surface: 394.354	Positive charged surface: 195.446	Negative charged surface: 198.908	Volume: 181.5
Hydrophobic surface: 188.219	Hydrophilic surface: 206.135

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.