PUBCHEM-ZINC04533590

MMsINC code: MMs03130742

• Type: Ionized
• Formula: C₁₃H₁₉N₆O₄+
• SMILES: O=C1NC(CC1)C(=O)NC(Cc1[nH+]c[nH]c1)C(=O)NCC(=O)N
• InChI: InChI=1/C13H18N6O4/c14-10(20)5-16-12(22)9(3-7-4-15-6-17-7)19-13(23)8-1-2-11(21)18-8/h4,6,8-9H,1-3,5H2,(H2,14,20)(H,15,17)(H,16,22)(H,18,21)(H,19,23)/p+1/t8-,9+/m0/s1

Potential Energy
Epot(MMFF94)=38.7964 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 323.333 g/mol
• logS: -1.18146
• SlogP: -3.26383
• Reactive groups: 0

Topological Properties

• Globularity: 0.0806926
• Sterimol/B1: 2.63041
• Sterimol/B2: 3.04066
• Sterimol/B3: 3.91209
• Sterimol/B4: 8.01991
• Sterimol/L: 16.7679

Surface and Volume Properties

• Accessible surface: 564.78
• Positive charged surface: 425.187
• Negative charged surface: 139.593
• Volume: 290
• Hydrophobic surface: 219.102
• Hydrophilic surface: 345.678

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 2
• Chiral centers: 2

Drug- and Lead-like Properties

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