NCID-ZINC05832493

MMsINC code: MMs02503926

• Type: Neutral
• Formula: C₁₅H₂₄N₆O₆
• SMILES: O=C1NC(=O)N(C=C1)CCCCCOC(=O)NC(CCNC(N)=N)C(O)=O
• InChI: InChI=1/C15H24N6O6/c16-13(17)18-6-4-10(12(23)24)19-15(26)27-9-3-1-2-7-21-8-5-11(22)20-14(21)25/h5,8,10H,1-4,6-7,9H2,(H,19,26)(H,23,24)(H4,16,17,18)(H,20,22,25)/t10-/m0/s1

Potential Energy
Epot(MMFF94)=-51.6739 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 384.393 g/mol
• logS: -1.67991
• SlogP: -0.72523
• Reactive groups: 0

Topological Properties

• Globularity: 0.0276852
• Sterimol/B1: 2.83107
• Sterimol/B2: 3.13336
• Sterimol/B3: 3.57509
• Sterimol/B4: 8.74472
• Sterimol/L: 20.9769

Surface and Volume Properties

• Accessible surface: 682.347
• Positive charged surface: 456.196
• Negative charged surface: 226.152
• Volume: 343.25
• Hydrophobic surface: 281.052
• Hydrophilic surface: 401.295

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0