MMsINC Database Search


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MMsINC code: MMs01661589

Type: Neutral
Formula: C₁₅H₁₇N₃O₄

SMILES:

O(C(=O)C1CCCN(C1)c1ccc([N+](=O)[O-])cc1C#N)CC

InChI:

InChI=1/C15H17N3O4/c1-2-22-15(19)11-4-3-7-17(10-11)14-6-5-13(18(20)21)8-12(14)9-16/h5-6,8,11H,2-4,7,10H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.584 kcal/mol

Physical Properties
Molecular Weight: 303.318 g/mol	logS: -3.49769	SlogP: 2.24598	Reactive groups: 0

Topological Properties
Globularity: 0.095633	Sterimol/B1: 3.05573	Sterimol/B2: 3.85567	Sterimol/B3: 4.90139
Sterimol/B4: 5.651	Sterimol/L: 17.1166

Surface and Volume Properties
Accessible surface: 539.391	Positive charged surface: 315.768	Negative charged surface: 223.623	Volume: 281
Hydrophobic surface: 330.359	Hydrophilic surface: 209.032

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.