MMsINC Database Search


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MMsINC code: MMs02368000

Type: Neutral
Formula: C₁₀H₉NO₂

SMILES:

O(C)c1cc2c(cc1O)ccnc2

InChI:

InChI=1/C10H9NO2/c1-13-10-5-8-6-11-3-2-7(8)4-9(10)12/h2-6,12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1292 kcal/mol

Physical Properties
Molecular Weight: 175.187 g/mol	logS: -1.69305	SlogP: 1.949	Reactive groups: 0

Topological Properties
Globularity: 0.0162392	Sterimol/B1: 2.3438	Sterimol/B2: 2.40322	Sterimol/B3: 3.46847
Sterimol/B4: 5.46834	Sterimol/L: 11.9474

Surface and Volume Properties
Accessible surface: 367.508	Positive charged surface: 266.727	Negative charged surface: 88.5588	Volume: 166.625
Hydrophobic surface: 293.815	Hydrophilic surface: 73.693

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