NCID-ZINC05575443

MMsINC code: MMs02477451

• Type: Neutral
• Formula: C₁₄H₁₈ClN₅O₄
• SMILES: Cl\C(=C/CNc1ncnc2n(cnc12)C1OC(CO)C(O)C1O)\C
• InChI: InChI=1/C14H18ClN5O4/c1-7(15)2-3-16-12-9-13(18-5-17-12)20(6-19-9)14-11(23)10(22)8(4-21)24-14/h2,5-6,8,10-11,14,21-23H,3-4H2,1H3,(H,16,17,18)/b7-2+/t8-,10+,11+,14+/m0/s1

Potential Energy
Epot(MMFF94)=105.411 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 355.782 g/mol
• logS: -2.38227
• SlogP: 0.1967
• Reactive groups: 0

Topological Properties

• Globularity: 0.0559754
• Sterimol/B1: 2.16349
• Sterimol/B2: 4.52712
• Sterimol/B3: 4.67229
• Sterimol/B4: 5.13822
• Sterimol/L: 16.9564

Surface and Volume Properties

• Accessible surface: 587.191
• Positive charged surface: 396.032
• Negative charged surface: 191.159
• Volume: 303.375
• Hydrophobic surface: 329.408
• Hydrophilic surface: 257.783

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