MMsINC Database Search


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

MMsINC code: MMs02223858

Type: Tautomer
Formula: C₉H₁₄N₂

SMILES:

[nH]1cccc1C1N(CCC1)C

InChI:

InChI=1/C9H14N2/c1-11-7-3-5-9(11)8-4-2-6-10-8/h2,4,6,9-10H,3,5,7H2,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.6895 kcal/mol

Physical Properties
Molecular Weight: 150.225 g/mol	logS: -0.40485	SlogP: 1.8769	Reactive groups: 0

Topological Properties
Globularity: 0.217445	Sterimol/B1: 2.26424	Sterimol/B2: 2.58926	Sterimol/B3: 4.15891
Sterimol/B4: 5.55652	Sterimol/L: 10.3485

Surface and Volume Properties
Accessible surface: 354.913	Positive charged surface: 265.637	Negative charged surface: 89.2759	Volume: 165.125
Hydrophobic surface: 309.741	Hydrophilic surface: 45.172

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

Parent related molecule:

MMs02223857
NCID-ZINC01561746