NANOSIN-ZINC04718467

MMsINC code: MMs02209636

• Type: Neutral
• Formula: C₁₆H₂₄N₆O₄
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(N)c2nc1NC1CCCCC1
• InChI: InChI=1/C16H24N6O4/c17-13-10-14(19-7-18-13)22(15-12(25)11(24)9(6-23)26-15)16(21-10)20-8-4-2-1-3-5-8/h7-9,11-12,15,23-25H,1-6H2,(H,20,21)(H2,17,18,19)/t9-,11+,12-,15-/m0/s1

Potential Energy
Epot(MMFF94)=76.9975 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.406 g/mol
• logS: -2.83202
• SlogP: -0.1399
• Reactive groups: 0

Topological Properties

• Globularity: 0.105684
• Sterimol/B1: 3.50071
• Sterimol/B2: 4.02961
• Sterimol/B3: 4.58208
• Sterimol/B4: 7.7323
• Sterimol/L: 15.4208

Surface and Volume Properties

• Accessible surface: 609.422
• Positive charged surface: 490.019
• Negative charged surface: 119.403
• Volume: 330.5
• Hydrophobic surface: 320.439
• Hydrophilic surface: 288.983

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