MMsINC Database Search


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MMsINC code: MMs00775849

Type: Neutral
Formula: C₁₂H₁₇N₃O₂

SMILES:

O=[N+]([O-])c1cc(C)c(N)cc1N1CCCCC1

InChI:

InChI=1/C12H17N3O2/c1-9-7-12(15(16)17)11(8-10(9)13)14-5-3-2-4-6-14/h7-8H,2-6,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.696 kcal/mol

Physical Properties
Molecular Weight: 235.287 g/mol	logS: -2.73802	SlogP: 2.47572	Reactive groups: 0

Topological Properties
Globularity: 0.108409	Sterimol/B1: 3.60824	Sterimol/B2: 3.63453	Sterimol/B3: 4.45325
Sterimol/B4: 5.53421	Sterimol/L: 12.9032

Surface and Volume Properties
Accessible surface: 440.346	Positive charged surface: 293.127	Negative charged surface: 147.219	Volume: 227.5
Hydrophobic surface: 313.83	Hydrophilic surface: 126.516

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.