MMsINC Database Search


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MMsINC code: MMs00484118

Type: Neutral
Formula: C₉H₁₆N₄O₅

SMILES:

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

InChI:

InChI=1/C9H16N4O5/c1-5(9(17)18)13-8(16)4-12-7(15)3-11-6(14)2-10/h5H,2-4,10H2,1H3,(H,11,14)(H,12,15)(H,13,16)(H,17,18)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2226 kcal/mol

Physical Properties
Molecular Weight: 260.25 g/mol	logS: -0.12266	SlogP: -3.2332	Reactive groups: 0

Topological Properties
Globularity: 0.0231351	Sterimol/B1: 2.18883	Sterimol/B2: 2.36849	Sterimol/B3: 3.67405
Sterimol/B4: 4.80663	Sterimol/L: 18.6445

Surface and Volume Properties
Accessible surface: 511.946	Positive charged surface: 359.847	Negative charged surface: 152.099	Volume: 227.125
Hydrophobic surface: 179.819	Hydrophilic surface: 332.127

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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.