MMsINC Database Search


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MMsINC code: MMs02465850

Type: Neutral
Formula: C₆H₅N₃O₅

SMILES:

Oc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1

InChI:

InChI=1/C6H5N3O5/c7-6-4(8(11)12)1-3(10)2-5(6)9(13)14/h1-2,10H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9745 kcal/mol

Physical Properties
Molecular Weight: 199.122 g/mol	logS: -2.32427	SlogP: 0.7908	Reactive groups: 0

Topological Properties
Globularity: 0.0160877	Sterimol/B1: 2.13943	Sterimol/B2: 2.17394	Sterimol/B3: 4.12637
Sterimol/B4: 6.56606	Sterimol/L: 9.24753

Surface and Volume Properties
Accessible surface: 337.464	Positive charged surface: 138.103	Negative charged surface: 199.361	Volume: 143.875
Hydrophobic surface: 97.5187	Hydrophilic surface: 239.9453

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.