MMsINC Database Search


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MMsINC code: MMs02547073

Type: Ionized
Formula: C₁₃H₁₀NO₂-

SMILES:

O=C([O-])Cc1cc(ccc1)-c1cccnc1

InChI:

InChI=1/C13H11NO2/c15-13(16)8-10-3-1-4-11(7-10)12-5-2-6-14-9-12/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)=53.8533 kcal/mol

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

Topological Properties
Globularity: 0.0845063	Sterimol/B1: 2.53903	Sterimol/B2: 2.76699	Sterimol/B3: 4.36838
Sterimol/B4: 5.81941	Sterimol/L: 13.8341

Surface and Volume Properties
Accessible surface: 420.103	Positive charged surface: 234.393	Negative charged surface: 181.11	Volume: 207.625
Hydrophobic surface: 316.165	Hydrophilic surface: 103.938

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

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Parent related molecule:

MMs02547072
OAKWOOD-ZINC02581091