MMsINC Database Search


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MMsINC code: MMs02364295

Type: Neutral
Formula: C₁₃H₂₀N₄O₄

SMILES:

O=C1NC(=O)CN(C1)C(C(N1CC(=O)NC(=O)C1)C)CC

InChI:

InChI=1/C13H20N4O4/c1-3-9(17-6-12(20)15-13(21)7-17)8(2)16-4-10(18)14-11(19)5-16/h8-9H,3-7H2,1-2H3,(H,14,18,19)(H,15,20,21)/t8-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.725 kcal/mol

Physical Properties
Molecular Weight: 296.327 g/mol	logS: -1.65995	SlogP: -1.9297	Reactive groups: 0

Topological Properties
Globularity: 0.161917	Sterimol/B1: 2.31753	Sterimol/B2: 2.76901	Sterimol/B3: 4.55436
Sterimol/B4: 6.40868	Sterimol/L: 13.4758

Surface and Volume Properties
Accessible surface: 482.351	Positive charged surface: 290.968	Negative charged surface: 191.383	Volume: 262.25
Hydrophobic surface: 192.121	Hydrophilic surface: 290.23

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.