MMsINC Database Search


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MMsINC code: MMs00944340

Type: Neutral
Formula: C₉H₆N₂O₂

SMILES:

Oc1ccc2ncccc2c1N=O

InChI:

InChI=1/C9H6N2O2/c12-8-4-3-7-6(9(8)11-13)2-1-5-10-7/h1-5,12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6552 kcal/mol

Physical Properties
Molecular Weight: 174.159 g/mol	logS: -2.06841	SlogP: 2.3383	Reactive groups: 0

Topological Properties
Globularity: 0.0062616	Sterimol/B1: 2.11446	Sterimol/B2: 2.24918	Sterimol/B3: 3.5747
Sterimol/B4: 5.17903	Sterimol/L: 10.5006

Surface and Volume Properties
Accessible surface: 336.755	Positive charged surface: 178.344	Negative charged surface: 152.875	Volume: 154.625
Hydrophobic surface: 263.401	Hydrophilic surface: 73.354

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.