MMsINC Database Search


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MMsINC code: MMs02792344

Type: Neutral
Formula: C₁₃H₁₁NO₂

SMILES:

O(C=O)c1ccccc1-c1cc(N)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.743 kcal/mol

Physical Properties
Molecular Weight: 213.236 g/mol	logS: -3.77458	SlogP: 2.471	Reactive groups: 0

Topological Properties
Globularity: 0.0753835	Sterimol/B1: 2.50103	Sterimol/B2: 2.55637	Sterimol/B3: 3.38133
Sterimol/B4: 7.63339	Sterimol/L: 12.1085

Surface and Volume Properties
Accessible surface: 421.142	Positive charged surface: 236.914	Negative charged surface: 179.679	Volume: 208.875
Hydrophobic surface: 284.024	Hydrophilic surface: 137.118

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.