MMsINC Database Search


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MMsINC code: MMs00545522

Type: Neutral
Formula: C₈H₉N₃O₅

SMILES:

OCCc1c(N)cc([N+](=O)[O-])cc1[N+](=O)[O-]

InChI:

InChI=1/C8H9N3O5/c9-7-3-5(10(13)14)4-8(11(15)16)6(7)1-2-12/h3-4,12H,1-2,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8142 kcal/mol

Physical Properties
Molecular Weight: 227.176 g/mol	logS: -2.51871	SlogP: 0.61997	Reactive groups: 0

Topological Properties
Globularity: 0.0756107	Sterimol/B1: 2.79797	Sterimol/B2: 2.82614	Sterimol/B3: 3.32314
Sterimol/B4: 6.48292	Sterimol/L: 12.1147

Surface and Volume Properties
Accessible surface: 387.276	Positive charged surface: 176.725	Negative charged surface: 210.552	Volume: 178.75
Hydrophobic surface: 139.609	Hydrophilic surface: 247.667

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.