NCID-ZINC05606023

MMsINC code: MMs02479664

• Type: Neutral
• Formula: C₁₂H₁₇N₅O₄
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(NCC)c2nc1
• InChI: InChI=1/C12H17N5O4/c1-2-13-10-7-11(15-4-14-10)17(5-16-7)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12,18-20H,2-3H2,1H3,(H,13,14,15)/t6-,8+,9+,12+/m0/s1

Potential Energy
Epot(MMFF94)=99.9113 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 295.299 g/mol
• logS: -1.36547
• SlogP: -1.0349
• Reactive groups: 0

Topological Properties

• Globularity: 0.0449986
• Sterimol/B1: 2.98413
• Sterimol/B2: 3.13695
• Sterimol/B3: 3.66531
• Sterimol/B4: 6.37365
• Sterimol/L: 15.5246

Surface and Volume Properties

• Accessible surface: 511.22
• Positive charged surface: 398.49
• Negative charged surface: 112.73
• Volume: 256.625
• Hydrophobic surface: 241.299
• Hydrophilic surface: 269.921

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