MMsINC Database Search


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MMsINC code: MMs02254618

Type: Neutral
Formula: C₁₃H₁₁NO₂

SMILES:

OC(=O)c1ccc(Nc2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7239 kcal/mol

Physical Properties
Molecular Weight: 213.236 g/mol	logS: -2.9746	SlogP: 3.1284	Reactive groups: 0

Topological Properties
Globularity: 0.042442	Sterimol/B1: 2.71985	Sterimol/B2: 2.73946	Sterimol/B3: 2.8724
Sterimol/B4: 5.37639	Sterimol/L: 13.6935

Surface and Volume Properties
Accessible surface: 421.081	Positive charged surface: 236.678	Negative charged surface: 184.402	Volume: 206.375
Hydrophobic surface: 304.181	Hydrophilic surface: 116.9

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02254619
NCID-ZINC01601737