MMsINC Database Search


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MMsINC code: MMs00074962

Type: Ionized
Formula: C₁₁H₁₁N₂O₂-

SMILES:

O=C([O-])Cn1c2c(nc1CC)cccc2

InChI:

InChI=1/C11H12N2O2/c1-2-10-12-8-5-3-4-6-9(8)13(10)7-11(14)15/h3-6H,2,7H2,1H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4271 kcal/mol

Physical Properties
Molecular Weight: 203.221 g/mol	logS: -2.14894	SlogP: 0.61497	Reactive groups: 0

Topological Properties
Globularity: 0.0911337	Sterimol/B1: 2.45226	Sterimol/B2: 3.0541	Sterimol/B3: 3.57633
Sterimol/B4: 6.25016	Sterimol/L: 11.5895

Surface and Volume Properties
Accessible surface: 393.297	Positive charged surface: 222.684	Negative charged surface: 170.612	Volume: 195
Hydrophobic surface: 278.773	Hydrophilic surface: 114.524

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00074961
ASINEX-ZINC00101275