MMsINC Database Search


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MMsINC code: MMs03167604

Type: Neutral
Formula: C₁₀H₁₉N₃O₄

SMILES:

OC(=O)C(NC(=O)CNC(=O)CN)C(CC)C

InChI:

InChI=1/C10H19N3O4/c1-3-6(2)9(10(16)17)13-8(15)5-12-7(14)4-11/h6,9H,3-5,11H2,1-2H3,(H,12,14)(H,13,15)(H,16,17)/t6-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4855 kcal/mol

Physical Properties
Molecular Weight: 245.279 g/mol	logS: -0.86885	SlogP: -1.3232	Reactive groups: 0

Topological Properties
Globularity: 0.0552445	Sterimol/B1: 2.26313	Sterimol/B2: 2.61369	Sterimol/B3: 4.39329
Sterimol/B4: 5.01513	Sterimol/L: 16.626

Surface and Volume Properties
Accessible surface: 485.7	Positive charged surface: 344.651	Negative charged surface: 141.049	Volume: 231.25
Hydrophobic surface: 215.403	Hydrophilic surface: 270.297

Pharmacophoric Properties
Hydrogen bond donors: 5	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.