MMsINC Database Search


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MMsINC code: MMs02083228

Type: Neutral
Formula: C₁₃H₁₇N₃O₄

SMILES:

O=C(Nc1cc([N+](=O)[O-])ccc1)C(=O)NCCCCC

InChI:

InChI=1/C13H17N3O4/c1-2-3-4-8-14-12(17)13(18)15-10-6-5-7-11(9-10)16(19)20/h5-7,9H,2-4,8H2,1H3,(H,14,17)(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0839 kcal/mol

Physical Properties
Molecular Weight: 279.296 g/mol	logS: -4.10919	SlogP: 1.8397	Reactive groups: 0

Topological Properties
Globularity: 0.0162968	Sterimol/B1: 2.71376	Sterimol/B2: 3.0475	Sterimol/B3: 4.12625
Sterimol/B4: 4.45735	Sterimol/L: 19.6883

Surface and Volume Properties
Accessible surface: 538.722	Positive charged surface: 316.374	Negative charged surface: 222.349	Volume: 258.125
Hydrophobic surface: 335.064	Hydrophilic surface: 203.658

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.