PUBCHEM-ZINC06778874

MMsINC code: MMs03858910

• 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)=28.4188 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: 0.106633
• Sterimol/B1: 3.66379
• Sterimol/B2: 3.93181
• Sterimol/B3: 4.7262
• Sterimol/B4: 8.39485
• Sterimol/L: 14.5301

Surface and Volume Properties

• Accessible surface: 580.653
• Positive charged surface: 406.386
• Negative charged surface: 174.267
• Volume: 310.75
• Hydrophobic surface: 266.238
• Hydrophilic surface: 314.415

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