MMsINC Database Search


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MMsINC code: MMs02304727

Type: Ionized
Formula: C₁₄H₁₀NO₂-

SMILES:

O=C([O-])c1ccccc1\N=C\c1ccccc1

InChI:

InChI=1/C14H11NO2/c16-14(17)12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11/h1-10H,(H,16,17)/p-1/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3327 kcal/mol

Physical Properties
Molecular Weight: 224.239 g/mol	logS: -3.53947	SlogP: 1.8007	Reactive groups: 0

Topological Properties
Globularity: 0.0826557	Sterimol/B1: 3.52081	Sterimol/B2: 3.66701	Sterimol/B3: 3.79441
Sterimol/B4: 4.51802	Sterimol/L: 14.3039

Surface and Volume Properties
Accessible surface: 446.764	Positive charged surface: 222.936	Negative charged surface: 223.828	Volume: 220.875
Hydrophobic surface: 361.332	Hydrophilic surface: 85.432

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02304726
NCID-ZINC01668637