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MMsINC code: MMs00484064

Type: Neutral
Formula: C₉H₁₇N₃O₄

SMILES:

OC(=O)C(NC(=O)C(N)CC(=O)N)C(C)C

InChI:

InChI=1/C9H17N3O4/c1-4(2)7(9(15)16)12-8(14)5(10)3-6(11)13/h4-5,7H,3,10H2,1-2H3,(H2,11,13)(H,12,14)(H,15,16)/t5-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1297 kcal/mol

Physical Properties
Molecular Weight: 231.252 g/mol	logS: -0.34154	SlogP: -1.5855	Reactive groups: 0

Topological Properties
Globularity: 0.0945024	Sterimol/B1: 1.98759	Sterimol/B2: 3.54641	Sterimol/B3: 4.76271
Sterimol/B4: 4.76343	Sterimol/L: 13.3402

Surface and Volume Properties
Accessible surface: 443.562	Positive charged surface: 299.255	Negative charged surface: 144.307	Volume: 213.25
Hydrophobic surface: 146.259	Hydrophilic surface: 297.303

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.