NCID-ZINC05385723

MMsINC code: MMs02457452

• Type: Neutral
• Formula: C₁₂H₁₆N₄O₅
• SMILES: O1C(CO)C(O)C(O)C1n1cc(c2c1N=CNC2=O)CN
• InChI: InChI=1/C12H16N4O5/c13-1-5-2-16(10-7(5)11(20)15-4-14-10)12-9(19)8(18)6(3-17)21-12/h2,4,6,8-9,12,17-19H,1,3,13H2,(H,14,15,20)/t6-,8+,9+,12+/m0/s1

Potential Energy
Epot(MMFF94)=87.9015 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 296.283 g/mol
• logS: 0.03427
• SlogP: -1.6766
• Reactive groups: 0

Topological Properties

• Globularity: 0.074171
• Sterimol/B1: 3.13936
• Sterimol/B2: 3.50587
• Sterimol/B3: 4.3433
• Sterimol/B4: 6.15187
• Sterimol/L: 12.2951

Surface and Volume Properties

• Accessible surface: 495.01
• Positive charged surface: 368.35
• Negative charged surface: 126.66
• Volume: 252.375
• Hydrophobic surface: 158.603
• Hydrophilic surface: 336.407

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