MMsINC Database Search


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MMsINC code: MMs02083245

Type: Neutral
Formula: C₁₆H₁₉N₃O₄

SMILES:

O=C(Nc1cc([N+](=O)[O-])ccc1)C(=O)NCCC=1CCCCC=1

InChI:

InChI=1/C16H19N3O4/c20-15(17-10-9-12-5-2-1-3-6-12)16(21)18-13-7-4-8-14(11-13)19(22)23/h4-5,7-8,11H,1-3,6,9-10H2,(H,17,20)(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0498 kcal/mol

Physical Properties
Molecular Weight: 317.345 g/mol	logS: -4.51712	SlogP: 2.54	Reactive groups: 0

Topological Properties
Globularity: 0.0247924	Sterimol/B1: 2.53564	Sterimol/B2: 3.37884	Sterimol/B3: 3.67245
Sterimol/B4: 6.20451	Sterimol/L: 20.1091

Surface and Volume Properties
Accessible surface: 583.084	Positive charged surface: 346.708	Negative charged surface: 236.376	Volume: 295.75
Hydrophobic surface: 390.295	Hydrophilic surface: 192.789

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.