MMsINC Database Search


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

MMsINC code: MMs03807822

Type: Neutral
Formula: C₈H₁₀N₂-2

SMILES:

[NH-]C(C[NH-])c1ccccc1

InChI:

InChI=1/C8H10N2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8-10H,6H2/q-2/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0024 kcal/mol

Physical Properties
Molecular Weight: 134.182 g/mol	logS: -0.78994	SlogP: 1.389	Reactive groups: 0

Topological Properties
Globularity: 0.111263	Sterimol/B1: 2.39878	Sterimol/B2: 3.58106	Sterimol/B3: 3.82427
Sterimol/B4: 3.93031	Sterimol/L: 11.0102

Surface and Volume Properties
Accessible surface: 334.503	Positive charged surface: 183.536	Negative charged surface: 150.966	Volume: 144.625
Hydrophobic surface: 234.163	Hydrophilic surface: 100.34

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	Acid groups: 2	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:

Ions/Tautomers related molecules: no related molecules available.