MMsINC Database Search


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MMsINC code: MMs00001276

Type: Ionized
Formula: C₁₂H₁₀NO₂-

SMILES:

O=C([O-])C(N)c1c2c(ccc1)cccc2

InChI:

InChI=1/C12H11NO2/c13-11(12(14)15)10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H,13H2,(H,14,15)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7865 kcal/mol

Physical Properties
Molecular Weight: 200.217 g/mol	logS: -3.18397	SlogP: 0.685	Reactive groups: 0

Topological Properties
Globularity: 0.0684081	Sterimol/B1: 2.96161	Sterimol/B2: 3.44485	Sterimol/B3: 3.49332
Sterimol/B4: 6.12425	Sterimol/L: 10.9967

Surface and Volume Properties
Accessible surface: 388.177	Positive charged surface: 190.522	Negative charged surface: 186.75	Volume: 193
Hydrophobic surface: 260.933	Hydrophilic surface: 127.244

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00001275
ACDBLOCKS-ZINC03676820