IBS-ZINC02116138

MMsINC code: MMs01788793

• Type: Neutral
• Formula: C₁₈H₂₂N₆O₅
• SMILES: O1C(CO)C(O)C(O)C1n1c2N=C(NC(=O)c2nc1NCc1ccc(cc1)C)N
• InChI: InChI=1/C18H22N6O5/c1-8-2-4-9(5-3-8)6-20-18-21-11-14(22-17(19)23-15(11)28)24(18)16-13(27)12(26)10(7-25)29-16/h2-5,10,12-13,16,25-27H,6-7H2,1H3,(H,20,21)(H3,19,22,23,28)/t10-,12-,13-,16-/m0/s1

Potential Energy
Epot(MMFF94)=73.2228 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.411 g/mol
• logS: -3.30568
• SlogP: -0.53338
• Reactive groups: 0

Topological Properties

• Globularity: 0.0956205
• Sterimol/B1: 3.85189
• Sterimol/B2: 4.55294
• Sterimol/B3: 4.91485
• Sterimol/B4: 6.88425
• Sterimol/L: 17.6618

Surface and Volume Properties

• Accessible surface: 647.989
• Positive charged surface: 443.342
• Negative charged surface: 204.647
• Volume: 356.25
• Hydrophobic surface: 314.943
• Hydrophilic surface: 333.046

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• 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