MMsINC Database Search


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MMsINC code: MMs02891479

Type: Neutral
Formula: C₁₀H₁₇N₃O₄

SMILES:

OC(=O)CNC(=O)C1N(CCC1)C(=O)C(N)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7417 kcal/mol

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

Topological Properties
Globularity: 0.0712723	Sterimol/B1: 2.30972	Sterimol/B2: 3.69422	Sterimol/B3: 3.86957
Sterimol/B4: 6.07436	Sterimol/L: 14.3297

Surface and Volume Properties
Accessible surface: 462.493	Positive charged surface: 323.927	Negative charged surface: 138.566	Volume: 222
Hydrophobic surface: 224.721	Hydrophilic surface: 237.772

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.