NCID-ZINC05812090

MMsINC code: MMs02501302

• Type: Neutral
• Formula: C₁₄H₂₇N₅O₃
• SMILES: O=C(NC(CCCNC(N)=N)C=O)C(NC(=O)C)CC(C)C
• InChI: InChI=1/C14H27N5O3/c1-9(2)7-12(18-10(3)21)13(22)19-11(8-20)5-4-6-17-14(15)16/h8-9,11-12H,4-7H2,1-3H3,(H,18,21)(H,19,22)(H4,15,16,17)/t11-,12+/m0/s1

Potential Energy
Epot(MMFF94)=17.3072 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 313.402 g/mol
• logS: -2.25909
• SlogP: -0.51583
• Reactive groups: 1

Topological Properties

• Globularity: 0.0874446
• Sterimol/B1: 3.10748
• Sterimol/B2: 3.73333
• Sterimol/B3: 4.47125
• Sterimol/B4: 7.87497
• Sterimol/L: 16.6293

Surface and Volume Properties

• Accessible surface: 601.074
• Positive charged surface: 425.836
• Negative charged surface: 175.238
• Volume: 311.5
• Hydrophobic surface: 304.307
• Hydrophilic surface: 296.767

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• 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: 0
• Oprea's lead like rule: 1