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MMsINC code: MMs03208312

Type: Neutral
Formula: C₁₁H₁₈N₄O₅

SMILES:

O=C1N(C(CCCN=C(N)N)C(O)=O)C(CC1)C(O)=O

InChI:

InChI=1/C11H18N4O5/c12-11(13)14-5-1-2-6(9(17)18)15-7(10(19)20)3-4-8(15)16/h6-7H,1-5H2,(H,17,18)(H,19,20)(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)=21.4322 kcal/mol

Physical Properties
Molecular Weight: 286.288 g/mol	logS: -0.60541	SlogP: -1.4312	Reactive groups: 0

Topological Properties
Globularity: 0.174596	Sterimol/B1: 2.57166	Sterimol/B2: 3.66679	Sterimol/B3: 5.19105
Sterimol/B4: 7.48152	Sterimol/L: 13.095

Surface and Volume Properties
Accessible surface: 503.491	Positive charged surface: 351.51	Negative charged surface: 151.98	Volume: 253
Hydrophobic surface: 178.003	Hydrophilic surface: 325.488

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03208313
PUBCHEM-ZINC05133393