MMsINC Database Search


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MMsINC code: MMs01683136

Type: Neutral
Formula: C₁₃H₁₇N₃O₄

SMILES:

OC(CNCC(=O)NC1CC1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H17N3O4/c17-12(7-14-8-13(18)15-10-3-4-10)9-1-5-11(6-2-9)16(19)20/h1-2,5-6,10,12,14,17H,3-4,7-8H2,(H,15,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1357 kcal/mol

Physical Properties
Molecular Weight: 279.296 g/mol	logS: -2.43802	SlogP: 0.5919	Reactive groups: 0

Topological Properties
Globularity: 0.044633	Sterimol/B1: 2.60393	Sterimol/B2: 2.72622	Sterimol/B3: 4.25445
Sterimol/B4: 4.72706	Sterimol/L: 18.308

Surface and Volume Properties
Accessible surface: 538.667	Positive charged surface: 307.13	Negative charged surface: 231.537	Volume: 258.875
Hydrophobic surface: 307.834	Hydrophilic surface: 230.833

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.