MMsINC Database Search


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MMsINC code: MMs00482467

Type: Neutral
Formula: C₇H₁₃N₃O₄

SMILES:

OC(=O)CNC(=O)CNC(=O)CCN

InChI:

InChI=1/C7H13N3O4/c8-2-1-5(11)9-3-6(12)10-4-7(13)14/h1-4,8H2,(H,9,11)(H,10,12)(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.7634 kcal/mol

Physical Properties
Molecular Weight: 203.198 g/mol	logS: 0.4952	SlogP: -2.3478	Reactive groups: 0

Topological Properties
Globularity: 0.0158615	Sterimol/B1: 2.4048	Sterimol/B2: 2.49661	Sterimol/B3: 2.76119
Sterimol/B4: 3.80025	Sterimol/L: 16.4138

Surface and Volume Properties
Accessible surface: 424.075	Positive charged surface: 306.147	Negative charged surface: 117.928	Volume: 180.25
Hydrophobic surface: 149.758	Hydrophilic surface: 274.317

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.