MMsINC Database Search


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MMsINC code: MMs00234418

Type: Neutral
Formula: C₁₉H₁₂N₂O₆

SMILES:

O(C(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(cc1)-c1ccccc
1

InChI:

InChI=1/C19H12N2O6/c22-19(17-11-8-15(20(23)24)12-18(17)21(25)26)27-16-9-6-14(7-10-16)13-4-2-1-3-5-13/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.28 kcal/mol

Physical Properties
Molecular Weight: 364.313 g/mol	logS: -7.50578	SlogP: 4.3892	Reactive groups: 0

Topological Properties
Globularity: 0.00652701	Sterimol/B1: 2.87016	Sterimol/B2: 2.88447	Sterimol/B3: 4.40068
Sterimol/B4: 4.84715	Sterimol/L: 19.7654

Surface and Volume Properties
Accessible surface: 581.081	Positive charged surface: 216.882	Negative charged surface: 354.18	Volume: 312
Hydrophobic surface: 407.92	Hydrophilic surface: 173.161

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.