MMsINC Database Search


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MMsINC code: MMs00482742

Type: Neutral
Formula: C₉H₁₇N₃O₄

SMILES:

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

InChI:

InChI=1/C9H17N3O4/c1-5(2)8(10)9(16)12-3-6(13)11-4-7(14)15/h5,8H,3-4,10H2,1-2H3,(H,11,13)(H,12,16)(H,14,15)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.683 kcal/mol

Physical Properties
Molecular Weight: 231.252 g/mol	logS: -0.35363	SlogP: -1.7133	Reactive groups: 0

Topological Properties
Globularity: 0.0358295	Sterimol/B1: 2.25854	Sterimol/B2: 2.44808	Sterimol/B3: 3.48262
Sterimol/B4: 5.54556	Sterimol/L: 15.8304

Surface and Volume Properties
Accessible surface: 457.8	Positive charged surface: 310.142	Negative charged surface: 147.658	Volume: 215
Hydrophobic surface: 177.9	Hydrophilic surface: 279.9

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.