ANALYTICONDISCOVERY-ZINC03839690

MMsINC code: MMs00026725

• Type: Neutral
• Formula: C₁₅H₂₄N₄O₅
• SMILES: OC1C(NC(=O)C2NCCC2)C=C(CC1O)C(=O)NC(C(=O)N)C
• InChI: InChI=1/C15H24N4O5/c1-7(13(16)22)18-14(23)8-5-10(12(21)11(20)6-8)19-15(24)9-3-2-4-17-9/h5,7,9-12,17,20-21H,2-4,6H2,1H3,(H2,16,22)(H,18,23)(H,19,24)/t7-,9-,10-,11-,12-/m1/s1

Potential Energy
Epot(MMFF94)=65.4443 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 340.38 g/mol
• logS: -1.00186
• SlogP: -2.7349
• Reactive groups: 0

Topological Properties

• Globularity: 0.0531958
• Sterimol/B1: 2.29588
• Sterimol/B2: 2.4646
• Sterimol/B3: 4.48889
• Sterimol/B4: 7.70978
• Sterimol/L: 17.9599

Surface and Volume Properties

• Accessible surface: 594.201
• Positive charged surface: 425.523
• Negative charged surface: 168.678
• Volume: 311.625
• Hydrophobic surface: 294.004
• Hydrophilic surface: 300.197

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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