MMsINC Database Search


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MMsINC code: MMs01082226

Type: Neutral
Formula: C₁₉H₁₃N₃O₆

SMILES:

O(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(cc1)C(=O)Nc1ccccc
1

InChI:

InChI=1/C19H13N3O6/c23-19(20-14-4-2-1-3-5-14)13-6-9-16(10-7-13)28-18-11-8-15(21(24)25)12-17(18)22(26)27/h1-12H,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.79 kcal/mol

Physical Properties
Molecular Weight: 379.328 g/mol	logS: -6.71804	SlogP: 4.5476	Reactive groups: 0

Topological Properties
Globularity: 0.0367079	Sterimol/B1: 2.76671	Sterimol/B2: 4.12589	Sterimol/B3: 4.65056
Sterimol/B4: 5.56672	Sterimol/L: 19.6161

Surface and Volume Properties
Accessible surface: 611.98	Positive charged surface: 259.045	Negative charged surface: 352.934	Volume: 322.5
Hydrophobic surface: 413.078	Hydrophilic surface: 198.902

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: 0

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Ions/Tautomers related molecules: no related molecules available.