TIMTEC-ZINC05224098

MMsINC code: MMs03947989

• Type: Neutral
• Formula: C₁₄H₂₀N₆O₅
• SMILES: O1C(CO)C(O)C(O)C1n1c2N=CNC(=O)c2nc1N1CCNCC1
• InChI: InChI=1/C14H20N6O5/c21-5-7-9(22)10(23)13(25-7)20-11-8(12(24)17-6-16-11)18-14(20)19-3-1-15-2-4-19/h6-7,9-10,13,15,21-23H,1-5H2,(H,16,17,24)/t7-,9+,10-,13+/m0/s1

Potential Energy
Epot(MMFF94)=185.483 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 352.351 g/mol
• logS: -1.05966
• SlogP: -2.5971
• Reactive groups: 0

Topological Properties

• Globularity: 0.138083
• Sterimol/B1: 3.40397
• Sterimol/B2: 3.77778
• Sterimol/B3: 4.70865
• Sterimol/B4: 6.11824
• Sterimol/L: 12.9847

Surface and Volume Properties

• Accessible surface: 518.385
• Positive charged surface: 430.856
• Negative charged surface: 87.529
• Volume: 296.25
• Hydrophobic surface: 249.965
• Hydrophilic surface: 268.42

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• 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: 1