MMsINC Database Search


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MMsINC code: MMs01520542

Type: Neutral
Formula: C₁₇H₁₈N₄O₆

SMILES:

O=C1N(CC(=O)NC(=O)NC2CCCCC2)C(=O)c2c1c([N+](=O)[O-])ccc2

InChI:

InChI=1/C17H18N4O6/c22-13(19-17(25)18-10-5-2-1-3-6-10)9-20-15(23)11-7-4-8-12(21(26)27)14(11)16(20)24/h4,7-8,10H,1-3,5-6,9H2,(H2,18,19,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3138 kcal/mol

Physical Properties
Molecular Weight: 374.353 g/mol	logS: -4.5972	SlogP: 1.3493	Reactive groups: 0

Topological Properties
Globularity: 0.0494838	Sterimol/B1: 2.15386	Sterimol/B2: 4.10965	Sterimol/B3: 5.43327
Sterimol/B4: 5.47068	Sterimol/L: 18.379

Surface and Volume Properties
Accessible surface: 610.336	Positive charged surface: 368.02	Negative charged surface: 242.315	Volume: 322.75
Hydrophobic surface: 374.466	Hydrophilic surface: 235.87

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.