MMsINC Database Search


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MMsINC code: MMs02225623

Type: Neutral
Formula: C₁₃H₁₁NO₂

SMILES:

OC(=O)c1ncccc1Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9519 kcal/mol

Physical Properties
Molecular Weight: 213.236 g/mol	logS: -2.05199	SlogP: 2.37057	Reactive groups: 0

Topological Properties
Globularity: 0.127704	Sterimol/B1: 3.60735	Sterimol/B2: 3.66911	Sterimol/B3: 4.19391
Sterimol/B4: 4.86417	Sterimol/L: 12.6117

Surface and Volume Properties
Accessible surface: 419.314	Positive charged surface: 254.441	Negative charged surface: 164.873	Volume: 205.25
Hydrophobic surface: 310.697	Hydrophilic surface: 108.617

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02225624
NCID-ZINC01563880