MMsINC Database Search


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MMsINC code: MMs03465153

Type: Neutral
Formula: C₁₆H₂₃N₅O₅

SMILES:

O=C1NC(=Nc2n(cnc12)CCC(COC(=O)CC)COC(=O)CC)N

InChI:

InChI=1/C16H23N5O5/c1-3-11(22)25-7-10(8-26-12(23)4-2)5-6-21-9-18-13-14(21)19-16(17)20-15(13)24/h9-10H,3-8H2,1-2H3,(H3,17,19,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.5504 kcal/mol

Physical Properties
Molecular Weight: 365.39 g/mol	logS: -2.61377	SlogP: 0.7518	Reactive groups: 1

Topological Properties
Globularity: 0.118186	Sterimol/B1: 2.52796	Sterimol/B2: 3.16059	Sterimol/B3: 5.49323
Sterimol/B4: 12.6418	Sterimol/L: 15.2856

Surface and Volume Properties
Accessible surface: 668.908	Positive charged surface: 478.731	Negative charged surface: 190.178	Volume: 335.625
Hydrophobic surface: 374.845	Hydrophilic surface: 294.063

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.