MMsINC Database Search


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

MMsINC code: MMs03756110

Type: Neutral
Formula: C₁₁H₁₁N₂O₂-

SMILES:

OC(=O)C([NH-])Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C11H11N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,12-13H,5H2,(H,14,15)/q-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.126 kcal/mol

Physical Properties
Molecular Weight: 203.221 g/mol	logS: -1.4214	SlogP: 1.44647	Reactive groups: 0

Topological Properties
Globularity: 0.0449286	Sterimol/B1: 2.53886	Sterimol/B2: 2.70678	Sterimol/B3: 3.3898
Sterimol/B4: 6.2114	Sterimol/L: 12.93

Surface and Volume Properties
Accessible surface: 400.026	Positive charged surface: 223.243	Negative charged surface: 172.634	Volume: 194.25
Hydrophobic surface: 226.935	Hydrophilic surface: 173.091

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	Acid groups: 1	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.