MMsINC Database Search


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

MMsINC code: MMs02827495

Type: Neutral
Formula: C₁₁H₁₀N₄

SMILES:

n1c2c3c(nccc3)ccc2n(C)c1N

InChI:

InChI=1/C11H10N4/c1-15-9-5-4-8-7(3-2-6-13-8)10(9)14-11(15)12/h2-6H,1H3,(H2,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2397 kcal/mol

Physical Properties
Molecular Weight: 198.229 g/mol	logS: -2.60975	SlogP: 2.0629	Reactive groups: 0

Topological Properties
Globularity: 0.00777131	Sterimol/B1: 2.1015	Sterimol/B2: 2.51287	Sterimol/B3: 3.57899
Sterimol/B4: 5.2925	Sterimol/L: 12.2963

Surface and Volume Properties
Accessible surface: 392.735	Positive charged surface: 274.187	Negative charged surface: 112.983	Volume: 190.25
Hydrophobic surface: 277.04	Hydrophilic surface: 115.695

Pharmacophoric Properties
Hydrogen bond donors: 1	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.