MMsINC Database Search


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MMsINC code: MMs02792496

Type: Ionized
Formula: C₁₄H₁₂NO₂-

SMILES:

O=C([O-])Cc1ccc(cc1)-c1cc(N)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5185 kcal/mol

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

Topological Properties
Globularity: 0.051216	Sterimol/B1: 2.4443	Sterimol/B2: 2.98782	Sterimol/B3: 3.58361
Sterimol/B4: 5.55208	Sterimol/L: 14.0491

Surface and Volume Properties
Accessible surface: 450.793	Positive charged surface: 247.08	Negative charged surface: 200.184	Volume: 223.5
Hydrophobic surface: 302.3	Hydrophilic surface: 148.493

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:

MMs02792495
PUBCHEM-ZINC01259914