NCID-ZINC03995843

MMsINC code: MMs02382457

• Type: Neutral
• Formula: C₁₈H₁₈ClIN₆O₄
• SMILES: Ic1cc(ccc1)CNc1nc(Cl)nc2n(cnc12)C1OC(C(=O)NC)C(O)C1O
• InChI: InChI=1/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12-,13-,17+/m0/s1

Potential Energy
Epot(MMFF94)=97.4847 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 544.737 g/mol
• logS: -5.50882
• SlogP: 1.4235
• Reactive groups: 1

Topological Properties

• Globularity: 0.0433206
• Sterimol/B1: 2.58653
• Sterimol/B2: 4.10686
• Sterimol/B3: 4.75593
• Sterimol/B4: 9.21643
• Sterimol/L: 20.8525

Surface and Volume Properties

• Accessible surface: 728.991
• Positive charged surface: 409.496
• Negative charged surface: 319.496
• Volume: 392.125
• Hydrophobic surface: 522.965
• Hydrophilic surface: 206.026

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: 1
• Oprea's lead like rule: 0