MMsINC Database Search


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MMsINC code: MMs02547071

Type: Ionized
Formula: C₁₃H₁₀NO₂-

SMILES:

O=C([O-])Cc1ccc(cc1)-c1cccnc1

InChI:

InChI=1/C13H11NO2/c15-13(16)8-10-3-5-11(6-4-10)12-2-1-7-14-9-12/h1-7,9H,8H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8926 kcal/mol

Physical Properties
Molecular Weight: 212.228 g/mol	logS: -2.84444	SlogP: 1.04097	Reactive groups: 0

Topological Properties
Globularity: 0.0495383	Sterimol/B1: 2.36815	Sterimol/B2: 2.6745	Sterimol/B3: 3.52116
Sterimol/B4: 4.43739	Sterimol/L: 14.1025

Surface and Volume Properties
Accessible surface: 419.33	Positive charged surface: 233.704	Negative charged surface: 180.638	Volume: 207.375
Hydrophobic surface: 312.909	Hydrophilic surface: 106.421

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:

MMs02547070
OAKWOOD-ZINC02581090