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MMsINC code: MMs02470177

Type: Neutral
Formula: C₉H₁₂ClN₃O₅

SMILES:

Clc1n(cnc1C(=O)N)C1OC(CO)C(O)C1O

InChI:

InChI=1/C9H12ClN3O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1H2,(H2,11,17)/t3-,5+,6+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9964 kcal/mol

Physical Properties
Molecular Weight: 277.664 g/mol	logS: -0.89829	SlogP: -1.6576	Reactive groups: 0

Topological Properties
Globularity: 0.0712946	Sterimol/B1: 3.18216	Sterimol/B2: 3.19707	Sterimol/B3: 3.55707
Sterimol/B4: 5.7856	Sterimol/L: 12.8308

Surface and Volume Properties
Accessible surface: 438.148	Positive charged surface: 276.719	Negative charged surface: 161.429	Volume: 219.5
Hydrophobic surface: 178.161	Hydrophilic surface: 259.987

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs02470178
NCID-ZINC05519722