MMsINC Database Search


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MMsINC code: MMs02362175

Type: Neutral
Formula: C₁₃H₉N₃O₅

SMILES:

Oc1ccc([N+](=O)[O-])cc1\N=C\c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C13H9N3O5/c17-13-5-4-11(16(20)21)7-12(13)14-8-9-2-1-3-10(6-9)15(18)19/h1-8,17H/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3165 kcal/mol

Physical Properties
Molecular Weight: 287.231 g/mol	logS: -4.52813	SlogP: 2.9592	Reactive groups: 0

Topological Properties
Globularity: 0.029533	Sterimol/B1: 2.097	Sterimol/B2: 3.05165	Sterimol/B3: 3.69392
Sterimol/B4: 6.54769	Sterimol/L: 15.3484

Surface and Volume Properties
Accessible surface: 492.252	Positive charged surface: 204.071	Negative charged surface: 288.181	Volume: 238.5
Hydrophobic surface: 266.225	Hydrophilic surface: 226.027

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.