NCID-ZINC04963848

MMsINC code: MMs02420491

• Type: Neutral
• Formula: C₁₅H₁₃N₅O₃
• SMILES: O=C1NC(=Nc2ncc(nc12)CCc1ccc(cc1)C(O)=O)N
• InChI: InChI=1/C15H13N5O3/c16-15-19-12-11(13(21)20-15)18-10(7-17-12)6-3-8-1-4-9(5-2-8)14(22)23/h1-2,4-5,7H,3,6H2,(H,22,23)(H3,16,17,19,20,21)

Potential Energy
Epot(MMFF94)=48.5379 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 311.301 g/mol
• logS: -2.07328
• SlogP: 0.64954
• Reactive groups: 0

Topological Properties

• Globularity: 0.0203312
• Sterimol/B1: 2.097
• Sterimol/B2: 3.24491
• Sterimol/B3: 3.87984
• Sterimol/B4: 5.41441
• Sterimol/L: 18.6922

Surface and Volume Properties

• Accessible surface: 537.76
• Positive charged surface: 339.489
• Negative charged surface: 198.271
• Volume: 273.5
• Hydrophobic surface: 232.522
• Hydrophilic surface: 305.238

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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