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MMsINC code: MMs00485308

Type: Ionized
Formula: C₁₂H₁₈N₃O₃+

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1)C([NH3+])C(CC)C

InChI:

InChI=1/C12H17N3O3/c1-3-8(2)11(13)12(16)14-9-4-6-10(7-5-9)15(17)18/h4-8,11H,3,13H2,1-2H3,(H,14,16)/p+1/t8-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6807 kcal/mol

Physical Properties
Molecular Weight: 252.294 g/mol	logS: -3.29014	SlogP: 1.1899	Reactive groups: 0

Topological Properties
Globularity: 0.0638091	Sterimol/B1: 2.5342	Sterimol/B2: 2.60265	Sterimol/B3: 3.82348
Sterimol/B4: 5.08971	Sterimol/L: 16.1447

Surface and Volume Properties
Accessible surface: 484.717	Positive charged surface: 285.425	Negative charged surface: 199.292	Volume: 245
Hydrophobic surface: 281.517	Hydrophilic surface: 203.2

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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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Parent related molecule:

MMs00485307
BACHEM-ZINC04899770