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MMsINC code: MMs00575143

Type: Ionized
Formula: C₁₅H₁₉N₄O₄-

SMILES:

O(CC)c1cc(ccc1OCCCC)-c1nn(nn1)CC(=O)[O-]

InChI:

InChI=1/C15H20N4O4/c1-3-5-8-23-12-7-6-11(9-13(12)22-4-2)15-16-18-19(17-15)10-14(20)21/h6-7,9H,3-5,8,10H2,1-2H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7126 kcal/mol

Physical Properties
Molecular Weight: 319.341 g/mol	logS: -3.64359	SlogP: 0.934	Reactive groups: 0

Topological Properties
Globularity: 0.0220774	Sterimol/B1: 2.76621	Sterimol/B2: 3.46546	Sterimol/B3: 3.60713
Sterimol/B4: 8.7613	Sterimol/L: 17.9017

Surface and Volume Properties
Accessible surface: 614.879	Positive charged surface: 382.077	Negative charged surface: 232.802	Volume: 301.125
Hydrophobic surface: 411.806	Hydrophilic surface: 203.073

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 2	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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Parent related molecule:

MMs00575142
CHEMBLOCK-ZINC04728211