MMsINC Database Search


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

MMsINC code: MMs02214489

Type: Neutral
Formula: C₁₀H₁₄N₂O₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2581 kcal/mol

Physical Properties
Molecular Weight: 194.234 g/mol	logS: -2.32173	SlogP: 1.0773	Reactive groups: 0

Topological Properties
Globularity: 0.041611	Sterimol/B1: 2.28962	Sterimol/B2: 3.87639	Sterimol/B3: 4.05591
Sterimol/B4: 4.28543	Sterimol/L: 13.9746

Surface and Volume Properties
Accessible surface: 416.449	Positive charged surface: 263.694	Negative charged surface: 152.755	Volume: 192.375
Hydrophobic surface: 240.342	Hydrophilic surface: 176.107

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.