MMsINC Database Search


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MMsINC code: MMs00759486

Type: Neutral
Formula: C₉H₈N₄O₅

SMILES:

O=C1NCCNc2c1cc([N+](=O)[O-])cc2[N+](=O)[O-]

InChI:

InChI=1/C9H8N4O5/c14-9-6-3-5(12(15)16)4-7(13(17)18)8(6)10-1-2-11-9/h3-4,10H,1-2H2,(H,11,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.06 kcal/mol

Physical Properties
Molecular Weight: 252.186 g/mol	logS: -3.05677	SlogP: 0.6583	Reactive groups: 0

Topological Properties
Globularity: 0.107033	Sterimol/B1: 2.99554	Sterimol/B2: 3.11162	Sterimol/B3: 3.2905
Sterimol/B4: 6.78409	Sterimol/L: 11.308

Surface and Volume Properties
Accessible surface: 399.93	Positive charged surface: 189.561	Negative charged surface: 210.37	Volume: 193
Hydrophobic surface: 148.675	Hydrophilic surface: 251.255

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.