PUBCHEM-ZINC05138987

MMsINC code: MMs03210997

• Type: Neutral
• Formula: C₁₄H₂₂N₆O₄
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(N)c2nc1NCCCC
• InChI: InChI=1/C14H22N6O4/c1-2-3-4-16-14-19-8-11(15)17-6-18-12(8)20(14)13-10(23)9(22)7(5-21)24-13/h6-7,9-10,13,21-23H,2-5H2,1H3,(H,16,19)(H2,15,17,18)/t7-,9+,10+,13+/m0/s1

Potential Energy
Epot(MMFF94)=87.3777 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 338.368 g/mol
• logS: -2.40508
• SlogP: -0.6725
• Reactive groups: 0

Topological Properties

• Globularity: 0.103154
• Sterimol/B1: 3.78896
• Sterimol/B2: 3.81893
• Sterimol/B3: 4.91604
• Sterimol/B4: 7.65469
• Sterimol/L: 14.9964

Surface and Volume Properties

• Accessible surface: 586.582
• Positive charged surface: 471.837
• Negative charged surface: 114.745
• Volume: 306.125
• Hydrophobic surface: 272.571
• Hydrophilic surface: 314.011

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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