MMsINC Database Search


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MMsINC code: MMs02480293

Type: Neutral
Formula: C₈H₁₀N₄O₂

SMILES:

OCc1c[nH+]c(C)c([O-])c1CN=[N+]=[N-]

InChI:

InChI=1/C8H10N4O2/c1-5-8(14)7(3-11-12-9)6(4-13)2-10-5/h2,13-14H,3-4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0125 kcal/mol

Physical Properties
Molecular Weight: 194.194 g/mol	logS: -0.22494	SlogP: 1.78832	Reactive groups: 1

Topological Properties
Globularity: 0.0721244	Sterimol/B1: 2.82931	Sterimol/B2: 3.08465	Sterimol/B3: 4.0261
Sterimol/B4: 4.81112	Sterimol/L: 11.438

Surface and Volume Properties
Accessible surface: 377.036	Positive charged surface: 221.891	Negative charged surface: 155.144	Volume: 174.125
Hydrophobic surface: 156.396	Hydrophilic surface: 220.64

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 1	Basic groups: 1
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.