NCID-ZINC04983191

MMsINC code: MMs02423615

• Type: Neutral
• Formula: C₁₂H₁₄N₆O₄
• SMILES: O1C(CO)C(O)C(O)C1n1cc(c/2c1N=CN\C\2=N/N)C#N
• InChI: InChI=1/C12H14N6O4/c13-1-5-2-18(11-7(5)10(17-14)15-4-16-11)12-9(21)8(20)6(3-19)22-12/h2,4,6,8-9,12,19-21H,3,14H2,(H,15,16,17)/t6-,8+,9+,12+/m0/s1

Potential Energy
Epot(MMFF94)=146.642 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 306.282 g/mol
• logS: -0.83243
• SlogP: -2.04992
• Reactive groups: 0

Topological Properties

• Globularity: 0.0585114
• Sterimol/B1: 3.10479
• Sterimol/B2: 3.57396
• Sterimol/B3: 4.45266
• Sterimol/B4: 6.10375
• Sterimol/L: 12.689

Surface and Volume Properties

• Accessible surface: 486.463
• Positive charged surface: 328.308
• Negative charged surface: 158.155
• Volume: 256
• Hydrophobic surface: 128.528
• Hydrophilic surface: 357.935

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