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MMsINC code: MMs00485330

Type: Neutral
Formula: C₁₁H₂₁N₅O₃

SMILES:

OC(=O)C(NC(=O)C1NCCC1)CCCNC(N)=N

InChI:

InChI=1/C11H21N5O3/c12-11(13)15-6-2-4-8(10(18)19)16-9(17)7-3-1-5-14-7/h7-8,14H,1-6H2,(H,16,17)(H,18,19)(H4,12,13,15)/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.8506 kcal/mol

Physical Properties
Molecular Weight: 271.321 g/mol	logS: -0.80235	SlogP: -1.42893	Reactive groups: 0

Topological Properties
Globularity: 0.054112	Sterimol/B1: 2.97318	Sterimol/B2: 3.7107	Sterimol/B3: 3.97416
Sterimol/B4: 7.00318	Sterimol/L: 15.4697

Surface and Volume Properties
Accessible surface: 534.508	Positive charged surface: 403.412	Negative charged surface: 131.096	Volume: 257.125
Hydrophobic surface: 240.338	Hydrophilic surface: 294.17

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 5	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: 1

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Ions/Tautomers related molecules

MMs00485331
BACHEM-ZINC04899789