MMsINC Database Search


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MMsINC code: MMs03241691

Type: Neutral
Formula: C₁₂H₁₇N₃O₂

SMILES:

O=[N+]([O-])c1cc(N)c(NC2CCCCC2)cc1

InChI:

InChI=1/C12H17N3O2/c13-11-8-10(15(16)17)6-7-12(11)14-9-4-2-1-3-5-9/h6-9,14H,1-5,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5642 kcal/mol

Physical Properties
Molecular Weight: 235.287 g/mol	logS: -3.16359	SlogP: 2.9216	Reactive groups: 0

Topological Properties
Globularity: 0.0714267	Sterimol/B1: 2.84455	Sterimol/B2: 2.87506	Sterimol/B3: 3.63794
Sterimol/B4: 6.02678	Sterimol/L: 14.299

Surface and Volume Properties
Accessible surface: 449.529	Positive charged surface: 280.292	Negative charged surface: 169.237	Volume: 224.125
Hydrophobic surface: 306.25	Hydrophilic surface: 143.279

Pharmacophoric Properties
Hydrogen bond donors: 2	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.