NCID-ZINC05215325

MMsINC code: MMs02449511

• Type: Neutral
• Formula: C₁₃H₁₅N₅O₄
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(NCC#C)c2nc1
• InChI: InChI=1/C13H15N5O4/c1-2-3-14-11-8-12(16-5-15-11)18(6-17-8)13-10(21)9(20)7(4-19)22-13/h1,5-7,9-10,13,19-21H,3-4H2,(H,14,15,16)/t7-,9+,10+,13+/m0/s1

Potential Energy
Epot(MMFF94)=99.3231 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 305.294 g/mol
• logS: -1.95691
• SlogP: -1.42159
• Reactive groups: 0

Topological Properties

• Globularity: 0.0446983
• Sterimol/B1: 2.4138
• Sterimol/B2: 2.83783
• Sterimol/B3: 3.78111
• Sterimol/B4: 7.21087
• Sterimol/L: 15.7994

Surface and Volume Properties

• Accessible surface: 535.775
• Positive charged surface: 362.778
• Negative charged surface: 172.996
• Volume: 268.625
• Hydrophobic surface: 261.545
• Hydrophilic surface: 274.23

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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