MMsINC Database Search


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MMsINC code: MMs00820271

Type: Ionized
Formula: C₁₃H₁₈N₃O₃+

SMILES:

O=C(N)C1CCC[NH+](C1)Cc1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C13H17N3O3/c14-13(17)11-4-2-6-15(9-11)8-10-3-1-5-12(7-10)16(18)19/h1,3,5,7,11H,2,4,6,8-9H2,(H2,14,17)/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4086 kcal/mol

Physical Properties
Molecular Weight: 264.305 g/mol	logS: -2.60959	SlogP: 0.1414	Reactive groups: 0

Topological Properties
Globularity: 0.118762	Sterimol/B1: 2.42522	Sterimol/B2: 3.46227	Sterimol/B3: 4.04469
Sterimol/B4: 6.42591	Sterimol/L: 15.0429

Surface and Volume Properties
Accessible surface: 489.222	Positive charged surface: 302.867	Negative charged surface: 186.355	Volume: 252.625
Hydrophobic surface: 287.582	Hydrophilic surface: 201.64

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:

MMs00820270
CHEMBRIDGE-ZINC04987190