MMsINC Database Search


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

MMsINC code: MMs02164386

Type: Ionized
Formula: C₉H₁₁N₂O₂-

SMILES:

O=C([O-])c1cc(N)ccc1N(C)C

InChI:

InChI=1/C9H12N2O2/c1-11(2)8-4-3-6(10)5-7(8)9(12)13/h3-5H,10H2,1-2H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5091 kcal/mol

Physical Properties
Molecular Weight: 179.199 g/mol	logS: -1.26302	SlogP: -0.3017	Reactive groups: 0

Topological Properties
Globularity: 0.069399	Sterimol/B1: 2.36447	Sterimol/B2: 2.91164	Sterimol/B3: 3.43765
Sterimol/B4: 6.43187	Sterimol/L: 10.822

Surface and Volume Properties
Accessible surface: 370.858	Positive charged surface: 247.211	Negative charged surface: 123.647	Volume: 174.375
Hydrophobic surface: 232.764	Hydrophilic surface: 138.094

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs02164385
MAYBRIDGE-ZINC04301619