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MMsINC code: MMs02368391

Type: Neutral
Formula: C₁₁H₁₆N₄O

SMILES:

O=C(N)c1ccc(N=NN(C(C)C)C)cc1

InChI:

InChI=1/C11H16N4O/c1-8(2)15(3)14-13-10-6-4-9(5-7-10)11(12)16/h4-8H,1-3H3,(H2,12,16)/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4763 kcal/mol

Physical Properties
Molecular Weight: 220.276 g/mol	logS: -2.13323	SlogP: 2.1244	Reactive groups: 0

Topological Properties
Globularity: 0.0501536	Sterimol/B1: 2.26663	Sterimol/B2: 2.37469	Sterimol/B3: 4.87384
Sterimol/B4: 5.68199	Sterimol/L: 13.8035

Surface and Volume Properties
Accessible surface: 467.681	Positive charged surface: 309.915	Negative charged surface: 157.766	Volume: 224.75
Hydrophobic surface: 321.518	Hydrophilic surface: 146.163

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.