MMsINC Database Search


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MMsINC code: MMs00484777

Type: Neutral
Formula: C₁₀H₁₇N₃O₄

SMILES:

OC(=O)C(NC(=O)C1N(CCC1)C(=O)CN)C

InChI:

InChI=1/C10H17N3O4/c1-6(10(16)17)12-9(15)7-3-2-4-13(7)8(14)5-11/h6-7H,2-5,11H2,1H3,(H,12,15)(H,16,17)/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0018 kcal/mol

Physical Properties
Molecular Weight: 243.263 g/mol	logS: -0.39648	SlogP: -1.4746	Reactive groups: 0

Topological Properties
Globularity: 0.0561546	Sterimol/B1: 2.69969	Sterimol/B2: 3.19002	Sterimol/B3: 3.38387
Sterimol/B4: 6.5561	Sterimol/L: 12.96

Surface and Volume Properties
Accessible surface: 459.854	Positive charged surface: 336.211	Negative charged surface: 123.642	Volume: 224.25
Hydrophobic surface: 235.198	Hydrophilic surface: 224.656

Pharmacophoric Properties
Hydrogen bond donors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.