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MMsINC code: MMs03403646

Type: Neutral
Formula: C₁₂H₁₂ClN₅O₅

SMILES:

Clc1nc2c(n1C1OC(C#C)(CO)C(O)C1O)N=C(NC2=O)N

InChI:

InChI=1/C12H12ClN5O5/c1-2-12(3-19)6(21)5(20)9(23-12)18-7-4(15-10(18)13)8(22)17-11(14)16-7/h1,5-6,9,19-21H,3H2,(H3,14,16,17,22)/t5-,6+,9-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3499 kcal/mol

Physical Properties
Molecular Weight: 341.711 g/mol	logS: -2.92034	SlogP: -2.06349	Reactive groups: 0

Topological Properties
Globularity: 0.132338	Sterimol/B1: 2.14103	Sterimol/B2: 2.27257	Sterimol/B3: 6.21178
Sterimol/B4: 7.24123	Sterimol/L: 13.2834

Surface and Volume Properties
Accessible surface: 523.063	Positive charged surface: 295.871	Negative charged surface: 227.192	Volume: 270.25
Hydrophobic surface: 202.628	Hydrophilic surface: 320.435

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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

MMs03403647
PUBCHEM-ZINC05828075