MMsINC Database Search


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MMsINC code: MMs02823166

Type: Neutral
Formula: C₁₂H₈N₂O₅

SMILES:

Oc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1-c1ccccc1

InChI:

InChI=1/C12H8N2O5/c15-11-7-9(13(16)17)6-10(14(18)19)12(11)8-4-2-1-3-5-8/h1-7,15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6854 kcal/mol

Physical Properties
Molecular Weight: 260.205 g/mol	logS: -5.02977	SlogP: 2.8756	Reactive groups: 0

Topological Properties
Globularity: 0.0786767	Sterimol/B1: 3.11111	Sterimol/B2: 3.11402	Sterimol/B3: 4.17798
Sterimol/B4: 5.21757	Sterimol/L: 13.4892

Surface and Volume Properties
Accessible surface: 427.265	Positive charged surface: 170.928	Negative charged surface: 254.714	Volume: 213.5
Hydrophobic surface: 246.145	Hydrophilic surface: 181.12

Pharmacophoric Properties
Hydrogen bond donors: 1	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.