MMsINC Database Search


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MMsINC code: MMs03782887

Type: Neutral
Formula: C₉H₁₁N₅O₅

SMILES:

O1C(CO)C(N=[N+]=[N-])C(O)C1N1C=CC(=O)NC1=O

InChI:

InChI=1/C9H11N5O5/c10-13-12-6-4(3-15)19-8(7(6)17)14-2-1-5(16)11-9(14)18/h1-2,4,6-8,15,17H,3H2,(H,11,16,18)/t4-,6-,7+,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9466 kcal/mol

Physical Properties
Molecular Weight: 269.217 g/mol	logS: -0.24031	SlogP: -1.1911	Reactive groups: 1

Topological Properties
Globularity: 0.140859	Sterimol/B1: 2.49353	Sterimol/B2: 3.30223	Sterimol/B3: 4.7989
Sterimol/B4: 5.13749	Sterimol/L: 13.9016

Surface and Volume Properties
Accessible surface: 439.86	Positive charged surface: 251.671	Negative charged surface: 188.189	Volume: 213
Hydrophobic surface: 159.592	Hydrophilic surface: 280.268

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.