MMsINC Database Search


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

MMsINC code: MMs02257495

Type: Neutral
Formula: C₁₀H₁₄N₂O₂

SMILES:

Oc1ccc(cc1)C(=O)NNC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1126 kcal/mol

Physical Properties
Molecular Weight: 194.234 g/mol	logS: -1.52077	SlogP: 1.035	Reactive groups: 0

Topological Properties
Globularity: 0.0495119	Sterimol/B1: 2.14491	Sterimol/B2: 2.92342	Sterimol/B3: 4.42614
Sterimol/B4: 4.93989	Sterimol/L: 13.7895

Surface and Volume Properties
Accessible surface: 420.877	Positive charged surface: 260.293	Negative charged surface: 160.583	Volume: 193.375
Hydrophobic surface: 268.184	Hydrophilic surface: 152.693

Pharmacophoric Properties
Hydrogen bond donors: 3	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.