MMsINC Database Search


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MMsINC code: MMs02881228

Type: Ionized
Formula: C₁₄H₁₂NO₂-

SMILES:

O=C([O-])c1ccccc1Nc1ccccc1C

InChI:

InChI=1/C14H13NO2/c1-10-6-2-4-8-12(10)15-13-9-5-3-7-11(13)14(16)17/h2-9,15H,1H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7796 kcal/mol

Physical Properties
Molecular Weight: 226.255 g/mol	logS: -3.39552	SlogP: 2.10212	Reactive groups: 0

Topological Properties
Globularity: 0.0546192	Sterimol/B1: 2.25314	Sterimol/B2: 2.58295	Sterimol/B3: 3.62187
Sterimol/B4: 6.55072	Sterimol/L: 12.7897

Surface and Volume Properties
Accessible surface: 436.184	Positive charged surface: 227.03	Negative charged surface: 209.155	Volume: 223.625
Hydrophobic surface: 362.053	Hydrophilic surface: 74.131

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:

MMs02881227
PUBCHEM-ZINC02173765