MMsINC Database Search


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

MMsINC code: MMs00461720

Type: Neutral
Formula: C₁₁H₁₂N₂O₂

SMILES:

O=C1NCC(=O)NC1Cc1ccccc1

InChI:

InChI=1/C11H12N2O2/c14-10-7-12-11(15)9(13-10)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,15)(H,13,14)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.601 kcal/mol

Physical Properties
Molecular Weight: 204.229 g/mol	logS: -1.91389	SlogP: -0.15633	Reactive groups: 0

Topological Properties
Globularity: 0.0721644	Sterimol/B1: 2.67874	Sterimol/B2: 3.17632	Sterimol/B3: 3.76832
Sterimol/B4: 4.8328	Sterimol/L: 12.098

Surface and Volume Properties
Accessible surface: 396.613	Positive charged surface: 236.193	Negative charged surface: 160.42	Volume: 191.875
Hydrophobic surface: 254.995	Hydrophilic surface: 141.618

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

Ions/Tautomers related molecules: no related molecules available.