PUBCHEM-ZINC05605622

MMsINC code: MMs03322659

• Type: Neutral
• Formula: C₁₂H₁₃ClN₅O₅-
• SMILES: ClCC(=O)NCC1OC(n2c3NC=NC(=O)c3nc2)C([O-])C1O
• InChI: InChI=1/C12H13ClN5O5/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/h3-5,8-9,12,20H,1-2H2,(H,14,19)(H,15,16,22)/q-1/t5-,8+,9-,12+/m0/s1

Potential Energy
Epot(MMFF94)=63.7009 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 342.719 g/mol
• logS: -1.82664
• SlogP: -1.015
• Reactive groups: 1

Topological Properties

• Globularity: 0.0565126
• Sterimol/B1: 2.6286
• Sterimol/B2: 3.97068
• Sterimol/B3: 4.15152
• Sterimol/B4: 5.19378
• Sterimol/L: 16.0899

Surface and Volume Properties

• Accessible surface: 530.805
• Positive charged surface: 301.586
• Negative charged surface: 229.22
• Volume: 271.75
• Hydrophobic surface: 217.388
• Hydrophilic surface: 313.417

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• 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