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MMsINC code: MMs03078707

Type: Neutral
Formula: C₁₁H₂₀N₄O₆

SMILES:

OC(=O)C(NC(CCC(O)=O)C(O)=O)CCCN=C(N)N

InChI:

InChI=1/C11H20N4O6/c12-11(13)14-5-1-2-6(9(18)19)15-7(10(20)21)3-4-8(16)17/h6-7,15H,1-5H2,(H,16,17)(H,18,19)(H,20,21)(H4,12,13,14)/t6-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.8334 kcal/mol

Physical Properties
Molecular Weight: 304.303 g/mol	logS: -0.15277	SlogP: -1.5992	Reactive groups: 0

Topological Properties
Globularity: 0.0956138	Sterimol/B1: 3.28485	Sterimol/B2: 4.2496	Sterimol/B3: 4.86338
Sterimol/B4: 5.31955	Sterimol/L: 16.2302

Surface and Volume Properties
Accessible surface: 545.363	Positive charged surface: 388.422	Negative charged surface: 156.941	Volume: 267.75
Hydrophobic surface: 145.147	Hydrophilic surface: 400.216

Pharmacophoric Properties
Hydrogen bond donors: 9	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs03078708
PUBCHEM-ZINC03869612