NCID-ZINC06040249

MMsINC code: MMs02518502

• Type: Neutral
• Formula: C₁₅H₂₄N₆O₄
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(NCCCN(C)C)c2nc1
• InChI: InChI=1/C15H24N6O4/c1-20(2)5-3-4-16-13-10-14(18-7-17-13)21(8-19-10)15-12(24)11(23)9(6-22)25-15/h7-9,11-12,15,22-24H,3-6H2,1-2H3,(H,16,17,18)/t9-,11+,12+,15-/m0/s1

Potential Energy
Epot(MMFF94)=99.8535 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 352.395 g/mol
• logS: -1.13792
• SlogP: -1.1031
• Reactive groups: 0

Topological Properties

• Globularity: 0.0322995
• Sterimol/B1: 2.6119
• Sterimol/B2: 2.82866
• Sterimol/B3: 4.28897
• Sterimol/B4: 6.95619
• Sterimol/L: 19.8618

Surface and Volume Properties

• Accessible surface: 626.774
• Positive charged surface: 546.071
• Negative charged surface: 80.7035
• Volume: 326.625
• Hydrophobic surface: 390.409
• Hydrophilic surface: 236.365

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: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1