MAYBRIDGE-ZINC02244192

MMsINC code: MMs02159500

• Type: Neutral
• Formula: C₁₁H₁₆N₆O₄
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(N)c2nc1NC
• InChI: InChI=1/C11H16N6O4/c1-13-11-16-5-8(12)14-3-15-9(5)17(11)10-7(20)6(19)4(2-18)21-10/h3-4,6-7,10,18-20H,2H2,1H3,(H,13,16)(H2,12,14,15)/t4-,6-,7-,10-/m0/s1

Potential Energy
Epot(MMFF94)=72.5666 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 296.287 g/mol
• logS: -1.36088
• SlogP: -1.8428
• Reactive groups: 0

Topological Properties

• Globularity: 0.117669
• Sterimol/B1: 2.08256
• Sterimol/B2: 3.04866
• Sterimol/B3: 4.74977
• Sterimol/B4: 8.26653
• Sterimol/L: 13.8069

Surface and Volume Properties

• Accessible surface: 502.29
• Positive charged surface: 408.527
• Negative charged surface: 93.7632
• Volume: 253.25
• Hydrophobic surface: 201.09
• Hydrophilic surface: 301.2

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