MMsINC Database Search


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MMsINC code: MMs01888032

Type: Neutral
Formula: C₁₃H₁₁N₅O₄

SMILES:

O=C1NC(=Nc2c1cccc2)N\C(=N/C(=O)\C=C/C(O)=O)\N

InChI:

InChI=1/C13H11N5O4/c14-12(16-9(19)5-6-10(20)21)18-13-15-8-4-2-1-3-7(8)11(22)17-13/h1-6H,(H,20,21)(H4,14,15,16,17,18,19,22)/b6-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1117 kcal/mol

Physical Properties
Molecular Weight: 301.262 g/mol	logS: -3.35093	SlogP: -0.5108	Reactive groups: 0

Topological Properties
Globularity: 0.0255826	Sterimol/B1: 2.8836	Sterimol/B2: 2.93741	Sterimol/B3: 3.02732
Sterimol/B4: 7.22646	Sterimol/L: 14.8276

Surface and Volume Properties
Accessible surface: 494.086	Positive charged surface: 293.244	Negative charged surface: 200.842	Volume: 254
Hydrophobic surface: 216.002	Hydrophilic surface: 278.084

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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.