NCID-ZINC05371215

MMsINC code: MMs02455939

• Type: Neutral
• Formula: C₂₁H₂₅Cl₂N₇O₄
• SMILES: ClCCN(CCCl)c1ccc(cc1)\C=N/Nc1ncnc2n(ncc12)C1OC(CO)C(O)C1O
• InChI: InChI=1/C21H25Cl2N7O4/c22-5-7-29(8-6-23)14-3-1-13(2-4-14)9-26-28-19-15-10-27-30(20(15)25-12-24-19)21-18(33)17(32)16(11-31)34-21/h1-4,9-10,12,16-18,21,31-33H,5-8,11H2,(H,24,25,28)/b26-9-/t16-,17+,18-,21-/m0/s1

Potential Energy
Epot(MMFF94)=196.557 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 510.382 g/mol
• logS: -4.18482
• SlogP: 1.2633
• Reactive groups: 1

Topological Properties

• Globularity: 0.0598024
• Sterimol/B1: 4.14262
• Sterimol/B2: 4.95404
• Sterimol/B3: 5.35752
• Sterimol/B4: 7.42701
• Sterimol/L: 19.4158

Surface and Volume Properties

• Accessible surface: 789.521
• Positive charged surface: 493.608
• Negative charged surface: 290.666
• Volume: 439.875
• Hydrophobic surface: 370.435
• Hydrophilic surface: 419.086

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0