MMsINC Database Search


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

MMsINC code: MMs00042689

Type: Neutral
Formula: C₁₁H₁₁N₃

SMILES:

n1c(ccnc1C)-c1cc(N)ccc1

InChI:

InChI=1/C11H11N3/c1-8-13-6-5-11(14-8)9-3-2-4-10(12)7-9/h2-7H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6381 kcal/mol

Physical Properties
Molecular Weight: 185.23 g/mol	logS: -2.39609	SlogP: 2.03422	Reactive groups: 0

Topological Properties
Globularity: 0.00830345	Sterimol/B1: 2.10848	Sterimol/B2: 2.49894	Sterimol/B3: 2.50911
Sterimol/B4: 5.99489	Sterimol/L: 12.1244

Surface and Volume Properties
Accessible surface: 395.629	Positive charged surface: 258.13	Negative charged surface: 132.638	Volume: 186.75
Hydrophobic surface: 299.735	Hydrophilic surface: 95.894

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.