MMsINC Database Search


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

MMsINC code: MMs02901934

Type: Neutral
Formula: C₁₁H₁₀N₄

SMILES:

n1c2c(n(C)c1N)c1c(nccc1)cc2

InChI:

InChI=1/C11H10N4/c1-15-10-7-3-2-6-13-8(7)4-5-9(10)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)=42.4164 kcal/mol

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

Topological Properties
Globularity: 0.00991646	Sterimol/B1: 2.10236	Sterimol/B2: 2.32622	Sterimol/B3: 2.50668
Sterimol/B4: 7.03916	Sterimol/L: 12.0789

Surface and Volume Properties
Accessible surface: 382.72	Positive charged surface: 259.485	Negative charged surface: 118.381	Volume: 188.5
Hydrophobic surface: 261.27	Hydrophilic surface: 121.45

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.