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MMsINC code: MMs00523511

Type: Ionized
Formula: C₁₂H₁₉N₄O₄-

SMILES:

O=C1N(C2N(CCCC(=O)[O-])C(=O)NC2N1CC)CC

InChI:

InChI=1/C12H20N4O4/c1-3-14-9-10(15(4-2)12(14)20)16(11(19)13-9)7-5-6-8(17)18/h9-10H,3-7H2,1-2H3,(H,13,19)(H,17,18)/p-1/t9-,10-/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-32.3321 kcal/mol

Physical Properties
Molecular Weight: 283.308 g/mol	logS: -0.35369	SlogP: -1.0287	Reactive groups: 0

Topological Properties
Globularity: 0.102105	Sterimol/B1: 2.9167	Sterimol/B2: 4.27537	Sterimol/B3: 5.17497
Sterimol/B4: 5.30394	Sterimol/L: 15.5356

Surface and Volume Properties
Accessible surface: 502.502	Positive charged surface: 327.822	Negative charged surface: 174.679	Volume: 264.25
Hydrophobic surface: 259.129	Hydrophilic surface: 243.373

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00523510
CHEMBLOCK-ZINC01430472