MMsINC Database Search


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MMsINC code: MMs03384033

Type: Neutral
Formula: C₁₀H₈N₂O₃

SMILES:

O=[N+]([O-])c1c2c([n+]([O-])cc1)c(ccc2)C

InChI:

InChI=1/C10H8N2O3/c1-7-3-2-4-8-9(12(14)15)5-6-11(13)10(7)8/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.806 kcal/mol

Physical Properties
Molecular Weight: 204.185 g/mol	logS: -3.25741	SlogP: 1.68982	Reactive groups: 0

Topological Properties
Globularity: 0.0203331	Sterimol/B1: 2.43341	Sterimol/B2: 2.50573	Sterimol/B3: 4.16901
Sterimol/B4: 5.59987	Sterimol/L: 11.2674

Surface and Volume Properties
Accessible surface: 370.457	Positive charged surface: 153.87	Negative charged surface: 211.3	Volume: 176.5
Hydrophobic surface: 269.804	Hydrophilic surface: 100.653

Pharmacophoric Properties
Hydrogen bond donors: 0	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.