MMsINC Database Search


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MMsINC code: MMs01811653

Type: Neutral
Formula: C₁₄H₁₇N₃O₆

SMILES:

O1CCN(CC1)C(CC(O)=O)C(=O)Nc1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C14H17N3O6/c18-13(19)9-12(16-4-6-23-7-5-16)14(20)15-10-2-1-3-11(8-10)17(21)22/h1-3,8,12H,4-7,9H2,(H,15,20)(H,18,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.132 kcal/mol

Physical Properties
Molecular Weight: 323.305 g/mol	logS: -2.44433	SlogP: 0.7088	Reactive groups: 0

Topological Properties
Globularity: 0.0911075	Sterimol/B1: 3.68688	Sterimol/B2: 3.90727	Sterimol/B3: 3.96655
Sterimol/B4: 6.47712	Sterimol/L: 13.2488

Surface and Volume Properties
Accessible surface: 534.465	Positive charged surface: 325.391	Negative charged surface: 209.073	Volume: 279.25
Hydrophobic surface: 326.64	Hydrophilic surface: 207.825

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.