MMsINC Database Search


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MMsINC code: MMs00778750

Type: Neutral
Formula: C₁₅H₁₉N₃O₄

SMILES:

O=C(NC1CCCCCC1)C(=O)Nc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H19N3O4/c19-14(16-11-5-3-1-2-4-6-11)15(20)17-12-7-9-13(10-8-12)18(21)22/h7-11H,1-6H2,(H,16,19)(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4016 kcal/mol

Physical Properties
Molecular Weight: 305.334 g/mol	logS: -4.53613	SlogP: 2.3723	Reactive groups: 0

Topological Properties
Globularity: 0.0473633	Sterimol/B1: 3.03349	Sterimol/B2: 3.13083	Sterimol/B3: 4.12383
Sterimol/B4: 4.19788	Sterimol/L: 18.4114

Surface and Volume Properties
Accessible surface: 539.712	Positive charged surface: 315.773	Negative charged surface: 223.939	Volume: 280.75
Hydrophobic surface: 370.165	Hydrophilic surface: 169.547

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.