MMsINC Database Search


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

MMsINC code: MMs02880629

Type: Neutral
Formula: C₉H₁₁N₃

SMILES:

n1ccc(cc1)C=1NCCCN=1

InChI:

InChI=1/C9H11N3/c1-4-11-9(12-5-1)8-2-6-10-7-3-8/h2-3,6-7H,1,4-5H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.9758 kcal/mol

Physical Properties
Molecular Weight: 161.208 g/mol	logS: -0.71825	SlogP: 0.8215	Reactive groups: 0

Topological Properties
Globularity: 0.0389248	Sterimol/B1: 2.43668	Sterimol/B2: 2.84334	Sterimol/B3: 2.9995
Sterimol/B4: 4.82698	Sterimol/L: 11.3808

Surface and Volume Properties
Accessible surface: 354.437	Positive charged surface: 291.359	Negative charged surface: 63.0777	Volume: 166.25
Hydrophobic surface: 299.407	Hydrophilic surface: 55.03

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.