MMsINC Database Search


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MMsINC code: MMs02176911

Type: Neutral
Formula: C₁₃H₉NO₂

SMILES:

Oc1cc2nc3cc(O)ccc3cc2cc1

InChI:

InChI=1/C13H9NO2/c15-10-3-1-8-5-9-2-4-11(16)7-13(9)14-12(8)6-10/h1-7,15-16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9081 kcal/mol

Physical Properties
Molecular Weight: 211.22 g/mol	logS: -3.0962	SlogP: 2.7992	Reactive groups: 0

Topological Properties
Globularity: 0.00507291	Sterimol/B1: 2.13854	Sterimol/B2: 2.32252	Sterimol/B3: 2.6293
Sterimol/B4: 5.3895	Sterimol/L: 13.0077

Surface and Volume Properties
Accessible surface: 404.892	Positive charged surface: 224.037	Negative charged surface: 169.783	Volume: 196.375
Hydrophobic surface: 275.904	Hydrophilic surface: 128.988

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: no related molecules available.