PUBCHEM-ZINC05966067

MMsINC code: MMs03465952

• Type: Neutral
• Formula: C₁₃H₂₄N₅O₃+
• SMILES: OC(=O)C(N)CC=1[N+](C)(C)C(N(C=1)C)\C=C\C(N)C(=O)N
• InChI: InChI=1/C13H23N5O3/c1-17-7-8(6-10(15)13(20)21)18(2,3)11(17)5-4-9(14)12(16)19/h4-5,7,9-11H,6,14-15H2,1-3H3,(H2-,16,19,20,21)/p+1/b5-4+/t9-,10-,11+/m0/s1

Potential Energy
Epot(MMFF94)=91.1538 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 298.367 g/mol
• logS: 0.33151
• SlogP: -1.6535
• Reactive groups: 0

Topological Properties

• Globularity: 0.0797094
• Sterimol/B1: 2.20827
• Sterimol/B2: 3.09812
• Sterimol/B3: 3.6712
• Sterimol/B4: 8.06187
• Sterimol/L: 15.2044

Surface and Volume Properties

• Accessible surface: 536.437
• Positive charged surface: 414.346
• Negative charged surface: 122.091
• Volume: 288.25
• Hydrophobic surface: 221.061
• Hydrophilic surface: 315.376

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 1
• 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