MMsINC Database Search


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MMsINC code: MMs03028516

Type: Neutral
Formula: C₁₂H₁₃N₅O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)Cc1c(nc(nc1N)N)C

InChI:

InChI=1/C12H13N5O2/c1-7-10(11(13)16-12(14)15-7)6-8-2-4-9(5-3-8)17(18)19/h2-5H,6H2,1H3,(H4,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2153 kcal/mol

Physical Properties
Molecular Weight: 259.269 g/mol	logS: -3.54905	SlogP: 1.44839	Reactive groups: 0

Topological Properties
Globularity: 0.175853	Sterimol/B1: 2.26761	Sterimol/B2: 3.32238	Sterimol/B3: 4.27034
Sterimol/B4: 7.04989	Sterimol/L: 13.56

Surface and Volume Properties
Accessible surface: 452.369	Positive charged surface: 258.536	Negative charged surface: 193.833	Volume: 232
Hydrophobic surface: 205.917	Hydrophilic surface: 246.452

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