MMsINC Database Search


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MMsINC code: MMs00737875

Type: Neutral
Formula: C₈H₇N₃O₅

SMILES:

Oc1ccc([N+](=O)[O-])cc1N\C=C\[N+](=O)[O-]

InChI:

InChI=1/C8H7N3O5/c12-8-2-1-6(11(15)16)5-7(8)9-3-4-10(13)14/h1-5,9,12H/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0753 kcal/mol

Physical Properties
Molecular Weight: 225.16 g/mol	logS: -2.40965	SlogP: 1.4602	Reactive groups: 1

Topological Properties
Globularity: 0.00360112	Sterimol/B1: 2.14421	Sterimol/B2: 2.15948	Sterimol/B3: 4.74095
Sterimol/B4: 5.1098	Sterimol/L: 12.843

Surface and Volume Properties
Accessible surface: 404.02	Positive charged surface: 160.753	Negative charged surface: 243.267	Volume: 179.875
Hydrophobic surface: 172.484	Hydrophilic surface: 231.536

Pharmacophoric Properties
Hydrogen bond donors: 2	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.