NCID-ZINC05387072

MMsINC code: MMs02457936

• Type: Neutral
• Formula: C₁₂H₁₄ClN₅O₅
• SMILES: ClCC(=O)NCC1OC(n2c3N=CNC(=O)c3nc2)C(O)C1O
• InChI: InChI=1/C12H14ClN5O5/c13-1-6(19)14-2-5-8(20)9(21)12(23-5)18-4-17-7-10(18)15-3-16-11(7)22/h3-5,8-9,12,20-21H,1-2H2,(H,14,19)(H,15,16,22)/t5-,8+,9-,12+/m0/s1

Potential Energy
Epot(MMFF94)=105.107 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 343.727 g/mol
• logS: -1.75512
• SlogP: -1.644
• Reactive groups: 1

Topological Properties

• Globularity: 0.0563965
• Sterimol/B1: 2.67056
• Sterimol/B2: 3.99436
• Sterimol/B3: 4.40978
• Sterimol/B4: 5.44725
• Sterimol/L: 16.818

Surface and Volume Properties

• Accessible surface: 533.839
• Positive charged surface: 343.163
• Negative charged surface: 190.676
• Volume: 271.75
• Hydrophobic surface: 193.526
• Hydrophilic surface: 340.313

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