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MMsINC code: MMs03759518

Type: Neutral
Formula: C₁₀H₁₄N₆O₄

SMILES:

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

InChI:

InChI=1/C10H14N6O4/c1-19-14-8-2-3-16(10(18)12-8)9-4-6(13-15-11)7(5-17)20-9/h2-3,6-7,9,17H,4-5H2,1H3,(H,12,14,18)/t6-,7+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7722 kcal/mol

Physical Properties
Molecular Weight: 282.26 g/mol	logS: -0.99395	SlogP: 0.2714	Reactive groups: 1

Topological Properties
Globularity: 0.119128	Sterimol/B1: 3.84914	Sterimol/B2: 3.88104	Sterimol/B3: 4.86708
Sterimol/B4: 5.28698	Sterimol/L: 14.1171

Surface and Volume Properties
Accessible surface: 504.267	Positive charged surface: 321.375	Negative charged surface: 182.892	Volume: 239.75
Hydrophobic surface: 275.095	Hydrophilic surface: 229.172

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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.