MMsINC Database Search


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

MMsINC code: MMs02754919

Type: Ionized
Formula: C₁₂H₁₁N₂O₂-

SMILES:

O=C([O-])CCNc1c2c(nccc2)ccc1

InChI:

InChI=1/C12H12N2O2/c15-12(16)6-8-14-11-5-1-4-10-9(11)3-2-7-13-10/h1-5,7,14H,6,8H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6902 kcal/mol

Physical Properties
Molecular Weight: 215.232 g/mol	logS: -1.90809	SlogP: 0.7867	Reactive groups: 0

Topological Properties
Globularity: 0.0130636	Sterimol/B1: 2.37487	Sterimol/B2: 2.37557	Sterimol/B3: 2.56973
Sterimol/B4: 7.31725	Sterimol/L: 13.9912

Surface and Volume Properties
Accessible surface: 422.309	Positive charged surface: 242.705	Negative charged surface: 174.068	Volume: 207.25
Hydrophobic surface: 294.17	Hydrophilic surface: 128.139

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02754918
PUBCHEM-ZINC01004754