ASINEX-ZINC04611634

MMsINC code: MMs00356140

• Type: Neutral
• Formula: C₁₁H₁₉N₅O₄
• SMILES: O=C1NC(CC1)C(=O)NC(CCCNC(N)=N)C(O)=O
• InChI: InChI=1/C11H19N5O4/c12-11(13)14-5-1-2-7(10(19)20)16-9(18)6-3-4-8(17)15-6/h6-7H,1-5H2,(H,15,17)(H,16,18)(H,19,20)(H4,12,13,14)/t6-,7+/m1/s1

Potential Energy
Epot(MMFF94)=-2.66575 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 285.304 g/mol
• logS: -0.88813
• SlogP: -1.90233
• Reactive groups: 0

Topological Properties

• Globularity: 0.0547457
• Sterimol/B1: 2.67224
• Sterimol/B2: 3.13944
• Sterimol/B3: 3.59627
• Sterimol/B4: 8.48872
• Sterimol/L: 15.3838

Surface and Volume Properties

• Accessible surface: 533.347
• Positive charged surface: 371.206
• Negative charged surface: 162.142
• Volume: 255.875
• Hydrophobic surface: 187.654
• Hydrophilic surface: 345.693

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0