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MMsINC code: MMs02484314

Type: Neutral
Formula: C₉H₁₁N₅O₄

SMILES:

O1C(CO)C(N=[N+]=[N-])CC1N1C=CC(=O)NC1=O

InChI:

InChI=1/C9H11N5O4/c10-13-12-5-3-8(18-6(5)4-15)14-2-1-7(16)11-9(14)17/h1-2,5-6,8,15H,3-4H2,(H,11,16,17)/t5-,6+,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.7722 kcal/mol

Physical Properties
Molecular Weight: 253.218 g/mol	logS: -0.64462	SlogP: -0.1619	Reactive groups: 1

Topological Properties
Globularity: 0.171959	Sterimol/B1: 3.03549	Sterimol/B2: 4.3838	Sterimol/B3: 4.67966
Sterimol/B4: 5.69712	Sterimol/L: 12.1862

Surface and Volume Properties
Accessible surface: 431.962	Positive charged surface: 239.648	Negative charged surface: 192.314	Volume: 207.25
Hydrophobic surface: 180.823	Hydrophilic surface: 251.139

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.