MMsINC Database Search


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MMsINC code: MMs01290741

Type: Neutral
Formula: C₁₃H₉N₃O₅

SMILES:

O(N=C1C=CC(=NO)C=C1)C(=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H9N3O5/c17-13(9-1-7-12(8-2-9)16(19)20)21-15-11-5-3-10(14-18)4-6-11/h1-8,18H/b14-10-,15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.076 kcal/mol

Physical Properties
Molecular Weight: 287.231 g/mol	logS: -4.3104	SlogP: 2.0638	Reactive groups: 0

Topological Properties
Globularity: 2.67567e-07	Sterimol/B1: 2.09911	Sterimol/B2: 2.10094	Sterimol/B3: 3.03602
Sterimol/B4: 5.8799	Sterimol/L: 17.1663

Surface and Volume Properties
Accessible surface: 500.76	Positive charged surface: 209.469	Negative charged surface: 291.291	Volume: 241.75
Hydrophobic surface: 276.074	Hydrophilic surface: 224.686

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.