MMsINC Database Search


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MMsINC code: MMs00816637

Type: Neutral
Formula: C₁₂H₁₇N₃O₂

SMILES:

O=[N+]([O-])c1ccccc1CN1CCN(CC1)C

InChI:

InChI=1/C12H17N3O2/c1-13-6-8-14(9-7-13)10-11-4-2-3-5-12(11)15(16)17/h2-5H,6-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7408 kcal/mol

Physical Properties
Molecular Weight: 235.287 g/mol	logS: -2.09329	SlogP: 1.6086	Reactive groups: 0

Topological Properties
Globularity: 0.154065	Sterimol/B1: 2.45697	Sterimol/B2: 3.31104	Sterimol/B3: 4.63905
Sterimol/B4: 5.42663	Sterimol/L: 13.2133

Surface and Volume Properties
Accessible surface: 435.437	Positive charged surface: 313.352	Negative charged surface: 122.085	Volume: 230.75
Hydrophobic surface: 367.73	Hydrophilic surface: 67.707

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00816638
CHEMBRIDGE-ZINC04977684