MMsINC Database Search


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MMsINC code: MMs02309496

Type: Neutral
Formula: C₁₃H₁₁NO₂

SMILES:

O(C(=O)c1ccccc1)c1ccc(N)cc1

InChI:

InChI=1/C13H11NO2/c14-11-6-8-12(9-7-11)16-13(15)10-4-2-1-3-5-10/h1-9H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5862 kcal/mol

Physical Properties
Molecular Weight: 213.236 g/mol	logS: -3.21982	SlogP: 2.488	Reactive groups: 0

Topological Properties
Globularity: 0.0532953	Sterimol/B1: 2.94935	Sterimol/B2: 3.18706	Sterimol/B3: 3.25123
Sterimol/B4: 3.6059	Sterimol/L: 14.9633

Surface and Volume Properties
Accessible surface: 438.389	Positive charged surface: 248.445	Negative charged surface: 189.944	Volume: 209.25
Hydrophobic surface: 346.501	Hydrophilic surface: 91.888

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.