MMsINC Database Search


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MMsINC code: MMs03620897

Type: Neutral
Formula: C₁₃H₁₀N₄O₄

SMILES:

O=C/1C=CC(N(O)O)=C\C\1=C/N=NC(=O)c1cccnc1

InChI:

InChI=1/C13H10N4O4/c18-12-4-3-11(17(20)21)6-10(12)8-15-16-13(19)9-2-1-5-14-7-9/h1-8,20-21H/b10-8+,16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.868 kcal/mol

Physical Properties
Molecular Weight: 286.247 g/mol	logS: -1.66471	SlogP: 1.6611	Reactive groups: 1

Topological Properties
Globularity: 3.25121e-07	Sterimol/B1: 2.0979	Sterimol/B2: 2.09841	Sterimol/B3: 3.92404
Sterimol/B4: 6.19154	Sterimol/L: 16.5437

Surface and Volume Properties
Accessible surface: 511.487	Positive charged surface: 299.2	Negative charged surface: 212.288	Volume: 248.625
Hydrophobic surface: 314.123	Hydrophilic surface: 197.364

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