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MMsINC code: MMs02447267

Type: Neutral
Formula: C₁₂H₁₂ClN₅O₄

SMILES:

Clc1nc(N)c2c(n1)n(cc2C#N)C1OC(CO)C(O)C1O

InChI:

InChI=1/C12H12ClN5O4/c13-12-16-9(15)6-4(1-14)2-18(10(6)17-12)11-8(21)7(20)5(3-19)22-11/h2,5,7-8,11,19-21H,3H2,(H2,15,16,17)/t5-,7+,8-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2377 kcal/mol

Physical Properties
Molecular Weight: 325.712 g/mol	logS: -2.9924	SlogP: -0.754416	Reactive groups: 1

Topological Properties
Globularity: 0.0779776	Sterimol/B1: 3.02836	Sterimol/B2: 3.63734	Sterimol/B3: 4.72626
Sterimol/B4: 6.84493	Sterimol/L: 13.0257

Surface and Volume Properties
Accessible surface: 506.003	Positive charged surface: 287.474	Negative charged surface: 213.221	Volume: 261.75
Hydrophobic surface: 190.1	Hydrophilic surface: 315.903

Pharmacophoric Properties
Hydrogen bond donors: 4	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: no related molecules available.