MMsINC Database Search


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

MMsINC code: MMs00203089

Type: Neutral
Formula: C₁₂H₁₂N₄

SMILES:

[nH]1nc(N)c2cc3cc(ccc3nc12)CC

InChI:

InChI=1/C12H12N4/c1-2-7-3-4-10-8(5-7)6-9-11(13)15-16-12(9)14-10/h3-6H,2H2,1H3,(H3,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7119 kcal/mol

Physical Properties
Molecular Weight: 212.256 g/mol	logS: -4.51448	SlogP: 2.25567	Reactive groups: 0

Topological Properties
Globularity: 0.0302272	Sterimol/B1: 2.0669	Sterimol/B2: 3.06426	Sterimol/B3: 3.44356
Sterimol/B4: 5.5576	Sterimol/L: 13.2607

Surface and Volume Properties
Accessible surface: 423.653	Positive charged surface: 271.217	Negative charged surface: 141.516	Volume: 204.25
Hydrophobic surface: 241.683	Hydrophilic surface: 181.97

Pharmacophoric Properties
Hydrogen bond donors: 4	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.