MMsINC Database Search


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MMsINC code: MMs03398718

Type: Neutral
Formula: C₁₄H₁₈N₄O₆

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N\N1CCCN(COC(=O)CCC)C1=O

InChI:

InChI=1/C14H18N4O6/c1-2-4-13(19)23-10-16-7-3-8-17(14(16)20)15-9-11-5-6-12(24-11)18(21)22/h5-6,9H,2-4,7-8,10H2,1H3/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4753 kcal/mol

Physical Properties
Molecular Weight: 338.32 g/mol	logS: -3.44118	SlogP: 1.9502	Reactive groups: 1

Topological Properties
Globularity: 0.0901437	Sterimol/B1: 2.28336	Sterimol/B2: 2.77124	Sterimol/B3: 5.81726
Sterimol/B4: 7.56957	Sterimol/L: 17.3181

Surface and Volume Properties
Accessible surface: 600.78	Positive charged surface: 371.909	Negative charged surface: 228.871	Volume: 300.375
Hydrophobic surface: 364.54	Hydrophilic surface: 236.24

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.