PUBCHEM-ZINC06778876

MMsINC code: MMs03858911

• Type: Neutral
• Formula: C₁₄H₂₃N₅O₅
• SMILES: O1C(C(=O)N(CCC)C)C(NC(=O)C)C(N=C(N)N)C=C1C(O)=O
• InChI: InChI=1/C14H23N5O5/c1-4-5-19(3)12(21)11-10(17-7(2)20)8(18-14(15)16)6-9(24-11)13(22)23/h6,8,10-11H,4-5H2,1-3H3,(H,17,20)(H,22,23)(H4,15,16,18)/t8-,10+,11-/m1/s1

Potential Energy
Epot(MMFF94)=22.4662 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 341.368 g/mol
• logS: -1.42348
• SlogP: -1.6312
• Reactive groups: 0

Topological Properties

• Globularity: 0.320359
• Sterimol/B1: 4.57413
• Sterimol/B2: 5.35742
• Sterimol/B3: 5.88637
• Sterimol/B4: 6.47324
• Sterimol/L: 14.1466

Surface and Volume Properties

• Accessible surface: 597.256
• Positive charged surface: 415.287
• Negative charged surface: 181.969
• Volume: 312.75
• Hydrophobic surface: 275.751
• Hydrophilic surface: 321.505

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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