MMsINC Database Search


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MMsINC code: MMs02083124

Type: Neutral
Formula: C₁₅H₁₉N₃O₄

SMILES:

O=C(Nc1ccccc1[N+](=O)[O-])C(=O)NC1CCCCCC1

InChI:

InChI=1/C15H19N3O4/c19-14(16-11-7-3-1-2-4-8-11)15(20)17-12-9-5-6-10-13(12)18(21)22/h5-6,9-11H,1-4,7-8H2,(H,16,19)(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.641 kcal/mol

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

Topological Properties
Globularity: 0.0277037	Sterimol/B1: 2.53754	Sterimol/B2: 2.93123	Sterimol/B3: 3.11473
Sterimol/B4: 6.78121	Sterimol/L: 16.7827

Surface and Volume Properties
Accessible surface: 534.623	Positive charged surface: 315.372	Negative charged surface: 219.251	Volume: 278.875
Hydrophobic surface: 384.34	Hydrophilic surface: 150.283

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.