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IBS-ZINC03983787

MMsINC code: MMs01872598

Type: Neutral
Formula: C₂₀H₂₃N₅O₅

SMILES:

O1C(CO)C(O)C(O)C1n1c2N=CNC(=O)c2nc1N1CC(CC1)c1ccccc1

InChI:

InChI=1/C20H23N5O5/c26-9-13-15(27)16(28)19(30-13)25-17-14(18(29)22-10-21-17)23-20(25)24-7-6-12(8-24)11-4-2-1-3-5-11/h1-5,10,12-13,15-16,19,26-28H,6-9H2,(H,21,22,29)/t12-,13-,15-,16-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.718 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 413.434 g/mol	logS: -3.19842	SlogP: -0.0128	Reactive groups: 0

Topological Properties
Globularity: 0.0896722	Sterimol/B1: 3.73169	Sterimol/B2: 5.1468	Sterimol/B3: 5.40131
Sterimol/B4: 6.55903	Sterimol/L: 17.1442

Surface and Volume Properties
Accessible surface: 660.203	Positive charged surface: 458.993	Negative charged surface: 201.21	Volume: 370.25
Hydrophobic surface: 385.134	Hydrophilic surface: 275.069

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 5

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs01872599
IBS-ZINC03983787