MMsINC Database Search


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MMsINC code: MMs03372357

Type: Ionized
Formula: C₁₄H₁₂NO₂-

SMILES:

O=C([O-])Cc1ccc(cc1)-c1ccc(N)cc1

InChI:

InChI=1/C14H13NO2/c15-13-7-5-12(6-8-13)11-3-1-10(2-4-11)9-14(16)17/h1-8H,9,15H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.858 kcal/mol

Physical Properties
Molecular Weight: 226.255 g/mol	logS: -3.82346	SlogP: 1.22817	Reactive groups: 0

Topological Properties
Globularity: 0.0438026	Sterimol/B1: 2.31707	Sterimol/B2: 3.20011	Sterimol/B3: 3.31291
Sterimol/B4: 4.71794	Sterimol/L: 14.7586

Surface and Volume Properties
Accessible surface: 455.378	Positive charged surface: 243.871	Negative charged surface: 205.988	Volume: 223.25
Hydrophobic surface: 305.572	Hydrophilic surface: 149.806

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:

MMs03372356
PUBCHEM-ZINC05757142