MMsINC Database Search


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MMsINC code: MMs02341426

Type: Ionized
Formula: C₁₁H₈NO₂-

SMILES:

O=C([O-])c1cc2c(cc1)c(N)ccc2

InChI:

InChI=1/C11H9NO2/c12-10-3-1-2-7-6-8(11(13)14)4-5-9(7)10/h1-6H,12H2,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6451 kcal/mol

Physical Properties
Molecular Weight: 186.19 g/mol	logS: -3.21349	SlogP: 0.7855	Reactive groups: 0

Topological Properties
Globularity: 1.96094e-08	Sterimol/B1: 2.09745	Sterimol/B2: 2.09747	Sterimol/B3: 2.64597
Sterimol/B4: 5.86542	Sterimol/L: 11.6682

Surface and Volume Properties
Accessible surface: 365.97	Positive charged surface: 172.621	Negative charged surface: 182.278	Volume: 174.25
Hydrophobic surface: 222.753	Hydrophilic surface: 143.217

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:

MMs02341425
NCID-ZINC01715593