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MMsINC code: MMs01603467

Type: Tautomer
Formula: C₁₁H₁₆N₄O₃

SMILES:

O=C(N)c1cc([N+](=O)[O-])c(NCCN(C)C)cc1

InChI:

InChI=1/C11H16N4O3/c1-14(2)6-5-13-9-4-3-8(11(12)16)7-10(9)15(17)18/h3-4,7,13H,5-6H2,1-2H3,(H2,12,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2148 kcal/mol

Physical Properties
Molecular Weight: 252.274 g/mol	logS: -2.12158	SlogP: 0.6672	Reactive groups: 0

Topological Properties
Globularity: 0.0313051	Sterimol/B1: 2.33266	Sterimol/B2: 2.38593	Sterimol/B3: 3.91931
Sterimol/B4: 7.03753	Sterimol/L: 15.061

Surface and Volume Properties
Accessible surface: 479.601	Positive charged surface: 317.749	Negative charged surface: 161.852	Volume: 235
Hydrophobic surface: 287.388	Hydrophilic surface: 192.213

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

search links for this molecule:

Parent related molecule:

MMs01603466
ENAMINE-ZINC05262128