MMsINC Database Search


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MMsINC code: MMs03446473

Type: Neutral
Formula: C₁₂H₁₈N₄O₄

SMILES:

O=C1NC(=O)CNC1CC(N1CC(=O)NC(=O)C1)CC

InChI:

InChI=1/C12H18N4O4/c1-2-7(16-5-10(18)14-11(19)6-16)3-8-12(20)15-9(17)4-13-8/h7-8,13H,2-6H2,1H3,(H,14,18,19)(H,15,17,20)/t7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.266 kcal/mol

Physical Properties
Molecular Weight: 282.3 g/mol	logS: -1.40356	SlogP: -2.2719	Reactive groups: 0

Topological Properties
Globularity: 0.228126	Sterimol/B1: 2.4413	Sterimol/B2: 3.08073	Sterimol/B3: 5.0111
Sterimol/B4: 6.73975	Sterimol/L: 12.1683

Surface and Volume Properties
Accessible surface: 470.679	Positive charged surface: 295.662	Negative charged surface: 175.017	Volume: 249.125
Hydrophobic surface: 187.166	Hydrophilic surface: 283.513

Pharmacophoric Properties
Hydrogen bond donors: 3	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.