MMsINC Database Search


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MMsINC code: MMs00756651

Type: Neutral
Formula: C₁₅H₁₉N₃O₅

SMILES:

OC(=O)C(N1CCCCC1)CC(=O)Nc1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C15H19N3O5/c19-14(16-11-5-4-6-12(9-11)18(22)23)10-13(15(20)21)17-7-2-1-3-8-17/h4-6,9,13H,1-3,7-8,10H2,(H,16,19)(H,20,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9693 kcal/mol

Physical Properties
Molecular Weight: 321.333 g/mol	logS: -2.907	SlogP: 1.8625	Reactive groups: 0

Topological Properties
Globularity: 0.129758	Sterimol/B1: 2.55952	Sterimol/B2: 5.03892	Sterimol/B3: 5.18938
Sterimol/B4: 6.02704	Sterimol/L: 15.0552

Surface and Volume Properties
Accessible surface: 548.294	Positive charged surface: 330.441	Negative charged surface: 217.853	Volume: 286.75
Hydrophobic surface: 356.788	Hydrophilic surface: 191.506

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.