MMsINC Database Search


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MMsINC code: MMs00761036

Type: Neutral
Formula: C₁₁H₉N₅O₄

SMILES:

O1c2cc(Nc3ncnc(N)c3[N+](=O)[O-])ccc2OC1

InChI:

InChI=1/C11H9N5O4/c12-10-9(16(17)18)11(14-4-13-10)15-6-1-2-7-8(3-6)20-5-19-7/h1-4H,5H2,(H3,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.26 kcal/mol

Physical Properties
Molecular Weight: 275.224 g/mol	logS: -2.99679	SlogP: 1.4393	Reactive groups: 0

Topological Properties
Globularity: 0.0297646	Sterimol/B1: 2.25851	Sterimol/B2: 2.41145	Sterimol/B3: 3.83088
Sterimol/B4: 6.5464	Sterimol/L: 14.0137

Surface and Volume Properties
Accessible surface: 458.531	Positive charged surface: 276.608	Negative charged surface: 181.923	Volume: 223.375
Hydrophobic surface: 194.194	Hydrophilic surface: 264.337

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.