MMsINC Database Search


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MMsINC code: MMs02375714

Type: Neutral
Formula: C₉H₈N₂O₂

SMILES:

O=C/1Nc2c(cccc2)\C\1=[N+](/[O-])\C

InChI:

InChI=1/C9H8N2O2/c1-11(13)8-6-4-2-3-5-7(6)10-9(8)12/h2-5H,1H3,(H,10,12)/b11-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2781 kcal/mol

Physical Properties
Molecular Weight: 176.175 g/mol	logS: -2.46878	SlogP: 0.5679	Reactive groups: 0

Topological Properties
Globularity: 0.0164242	Sterimol/B1: 2.365	Sterimol/B2: 2.3804	Sterimol/B3: 3.02184
Sterimol/B4: 6.08628	Sterimol/L: 10.6083

Surface and Volume Properties
Accessible surface: 345.927	Positive charged surface: 176.892	Negative charged surface: 169.035	Volume: 160.25
Hydrophobic surface: 229.439	Hydrophilic surface: 116.488

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.