PUBCHEM-ZINC05116763

MMsINC code: MMs03204442

• Type: Neutral
• Formula: C₁₄H₁₉N₅O₅
• SMILES: O=C1NC(CC1)C(=O)NC(Cc1n(cnc1)C)C(=O)NCC(O)=O
• InChI: InChI=1/C14H19N5O5/c1-19-7-15-5-8(19)4-10(13(23)16-6-12(21)22)18-14(24)9-2-3-11(20)17-9/h5,7,9-10H,2-4,6H2,1H3,(H,16,23)(H,17,20)(H,18,24)(H,21,22)/t9-,10-/m0/s1

Potential Energy
Epot(MMFF94)=70.8962 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 337.336 g/mol
• logS: -0.81714
• SlogP: -1.71403
• Reactive groups: 0

Topological Properties

• Globularity: 0.0688652
• Sterimol/B1: 2.37947
• Sterimol/B2: 2.79588
• Sterimol/B3: 4.48572
• Sterimol/B4: 8.00016
• Sterimol/L: 16.6625

Surface and Volume Properties

• Accessible surface: 561.398
• Positive charged surface: 402.802
• Negative charged surface: 158.596
• Volume: 296.875
• Hydrophobic surface: 313.964
• Hydrophilic surface: 247.434

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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