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MMsINC code: MMs03779769

Type: Neutral
Formula: C₁₁H₁₅N₅O₅

SMILES:

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

InChI:

InChI=1/C11H15N5O5/c1-5-3-16(11(20)13-10(5)19)8-2-6(14-15-12)9(21-8)7(18)4-17/h3,6-9,17-18H,2,4H2,1H3,(H,13,19,20)/t6-,7+,8+,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6798 kcal/mol

Physical Properties
Molecular Weight: 297.271 g/mol	logS: -0.45903	SlogP: -0.4109	Reactive groups: 1

Topological Properties
Globularity: 0.130012	Sterimol/B1: 2.45638	Sterimol/B2: 4.52226	Sterimol/B3: 5.08177
Sterimol/B4: 6.95372	Sterimol/L: 13.4543

Surface and Volume Properties
Accessible surface: 496.658	Positive charged surface: 296.78	Negative charged surface: 199.878	Volume: 249.5
Hydrophobic surface: 225.876	Hydrophilic surface: 270.782

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.