MMsINC Database Search


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

MMsINC code: MMs00700647

Type: Ionized
Formula: C₁₀H₁₁N₂O₃-

SMILES:

O=C(NCCCC(=O)[O-])c1ccncc1

InChI:

InChI=1/C10H12N2O3/c13-9(14)2-1-5-12-10(15)8-3-6-11-7-4-8/h3-4,6-7H,1-2,5H2,(H,12,15)(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.3764 kcal/mol

Physical Properties
Molecular Weight: 207.209 g/mol	logS: -0.61285	SlogP: -0.6585	Reactive groups: 0

Topological Properties
Globularity: 0.0219549	Sterimol/B1: 2.42577	Sterimol/B2: 2.79595	Sterimol/B3: 2.81012
Sterimol/B4: 5.24068	Sterimol/L: 15.0785

Surface and Volume Properties
Accessible surface: 426.699	Positive charged surface: 272.373	Negative charged surface: 154.326	Volume: 193.75
Hydrophobic surface: 263.497	Hydrophilic surface: 163.202

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

Parent related molecule:

MMs00700646
CHEMBRIDGE-ZINC02027074