MMsINC Database Search


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

MMsINC code: MMs02543311

Type: Neutral
Formula: C₁₀H₁₄N₂O₂

SMILES:

O(CCC)c1cc(ccc1)C(=O)NN

InChI:

InChI=1/C10H14N2O2/c1-2-6-14-9-5-3-4-8(7-9)10(13)12-11/h3-5,7H,2,6,11H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0201 kcal/mol

Physical Properties
Molecular Weight: 194.234 g/mol	logS: -2.19629	SlogP: 1.0789	Reactive groups: 0

Topological Properties
Globularity: 0.0137378	Sterimol/B1: 2.3929	Sterimol/B2: 2.43178	Sterimol/B3: 3.67491
Sterimol/B4: 4.65479	Sterimol/L: 15.3472

Surface and Volume Properties
Accessible surface: 426.479	Positive charged surface: 280.096	Negative charged surface: 146.383	Volume: 194.125
Hydrophobic surface: 267.761	Hydrophilic surface: 158.718

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.