MMsINC Database Search


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MMsINC code: MMs00484727

Type: Ionized
Formula: C₁₂H₁₈N₃O₃+

SMILES:

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

InChI:

InChI=1/C12H17N3O3/c1-8(2)7-11(13)12(16)14-9-3-5-10(6-4-9)15(17)18/h3-6,8,11H,7,13H2,1-2H3,(H,14,16)/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5908 kcal/mol

Physical Properties
Molecular Weight: 252.294 g/mol	logS: -3.60359	SlogP: 1.1899	Reactive groups: 0

Topological Properties
Globularity: 0.059419	Sterimol/B1: 2.22649	Sterimol/B2: 3.03166	Sterimol/B3: 4.94113
Sterimol/B4: 5.14401	Sterimol/L: 15.5416

Surface and Volume Properties
Accessible surface: 487.307	Positive charged surface: 289.406	Negative charged surface: 197.901	Volume: 246.125
Hydrophobic surface: 280.734	Hydrophilic surface: 206.573

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

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:

MMs00484726
BACHEM-ZINC04521637