MMsINC Database Search


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MMsINC code: MMs02365774

Type: Ionized
Formula: C₉H₁₀NO₂-

SMILES:

O=C([O-])c1c(cc(N)cc1C)C

InChI:

InChI=1/C9H11NO2/c1-5-3-7(10)4-6(2)8(5)9(11)12/h3-4H,10H2,1-2H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1183 kcal/mol

Physical Properties
Molecular Weight: 164.184 g/mol	logS: -2.28345	SlogP: 0.24914	Reactive groups: 0

Topological Properties
Globularity: 0.0575488	Sterimol/B1: 2.29709	Sterimol/B2: 2.73948	Sterimol/B3: 2.81628
Sterimol/B4: 7.39112	Sterimol/L: 10.057

Surface and Volume Properties
Accessible surface: 351.815	Positive charged surface: 193.03	Negative charged surface: 158.784	Volume: 160.375
Hydrophobic surface: 219.415	Hydrophilic surface: 132.4

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:

MMs02365773
NCID-ZINC01758075