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PUBCHEM-ZINC06095328

MMsINC code: MMs03541406

Type: Ionized
Formula: C₁₇H₁₈N₅O₅-

SMILES:

O1C(CO)C(O)C([O-])C1n1c2ncnc(NCc3ccccc3O)c2nc1

InChI:

InChI=1/C17H18N5O5/c23-6-11-13(25)14(26)17(27-11)22-8-21-12-15(19-7-20-16(12)22)18-5-9-3-1-2-4-10(9)24/h1-4,7-8,11,13-14,17,23-25H,5-6H2,(H,18,19,20)/q-1/t11-,13-,14-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9472 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 372.361 g/mol	logS: -2.51573	SlogP: 0.5556	Reactive groups: 0

Topological Properties
Globularity: 0.0556492	Sterimol/B1: 2.7089	Sterimol/B2: 3.52737	Sterimol/B3: 5.04924
Sterimol/B4: 6.66583	Sterimol/L: 17.6222

Surface and Volume Properties
Accessible surface: 607.963	Positive charged surface: 388.824	Negative charged surface: 219.139	Volume: 324.125
Hydrophobic surface: 354.731	Hydrophilic surface: 253.232

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 1	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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Parent related molecule:

MMs03541405
PUBCHEM-ZINC06095328