NCID-ZINC05015048

MMsINC code: MMs02428584

• Type: Neutral
• Formula: C₁₂H₁₇ClN₆O₄
• SMILES: Clc1nc2c(nc(nc2N(C)C)N)n1C1OC(CO)C(O)C1O
• InChI: InChI=1/C12H17ClN6O4/c1-18(2)8-5-9(17-12(14)16-8)19(11(13)15-5)10-7(22)6(21)4(3-20)23-10/h4,6-7,10,20-22H,3H2,1-2H3,(H2,14,16,17)/t4-,6+,7+,10-/m0/s1

Potential Energy
Epot(MMFF94)=116.055 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 344.759 g/mol
• logS: -2.82786
• SlogP: -1.1651
• Reactive groups: 0

Topological Properties

• Globularity: 0.0864034
• Sterimol/B1: 3.57599
• Sterimol/B2: 3.9931
• Sterimol/B3: 4.62902
• Sterimol/B4: 5.96493
• Sterimol/L: 15.1027

Surface and Volume Properties

• Accessible surface: 541.129
• Positive charged surface: 421.644
• Negative charged surface: 119.485
• Volume: 285.75
• Hydrophobic surface: 289.213
• Hydrophilic surface: 251.916

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