BACHEM-ZINC02561055

MMsINC code: MMs00484142

• Type: Neutral
• Formula: C₁₅H₁₉N₅O₂
• SMILES: O=C(NC(Cc1ccccc1)C(=O)N)C(N)Cc1nc[nH]c1
• InChI: InChI=1/C15H19N5O2/c16-12(7-11-8-18-9-19-11)15(22)20-13(14(17)21)6-10-4-2-1-3-5-10/h1-5,8-9,12-13H,6-7,16H2,(H2,17,21)(H,18,19)(H,20,22)/t12-,13-/m0/s1

Potential Energy
Epot(MMFF94)=72.8824 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 301.35 g/mol
• logS: -2.14891
• SlogP: -0.50776
• Reactive groups: 0

Topological Properties

• Globularity: 0.0901233
• Sterimol/B1: 2.4945
• Sterimol/B2: 3.73567
• Sterimol/B3: 3.7749
• Sterimol/B4: 9.159
• Sterimol/L: 14.9699

Surface and Volume Properties

• Accessible surface: 553.044
• Positive charged surface: 363.671
• Negative charged surface: 189.374
• Volume: 287.75
• Hydrophobic surface: 324.417
• Hydrophilic surface: 228.627

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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