CHEMDIV-ZINC06799731

MMsINC code: MMs01028207

• Type: Neutral
• Formula: C₁₆H₂₃N₅O₂
• SMILES: O=C1N(N=Cn2c1ccc2)C(C(=O)NCC1N(CCC1)CC)C
• InChI: InChI=1/C16H23N5O2/c1-3-19-8-4-6-13(19)10-17-15(22)12(2)21-16(23)14-7-5-9-20(14)11-18-21/h5,7,9,11-13H,3-4,6,8,10H2,1-2H3,(H,17,22)/t12-,13+/m1/s1

Potential Energy
Epot(MMFF94)=72.4245 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 317.393 g/mol
• logS: -1.83155
• SlogP: 0.7243
• Reactive groups: 0

Topological Properties

• Globularity: 0.0556839
• Sterimol/B1: 2.39821
• Sterimol/B2: 3.98705
• Sterimol/B3: 4.20027
• Sterimol/B4: 7.33504
• Sterimol/L: 17.4589

Surface and Volume Properties

• Accessible surface: 583.355
• Positive charged surface: 402.878
• Negative charged surface: 180.478
• Volume: 314.125
• Hydrophobic surface: 416.974
• Hydrophilic surface: 166.381

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• 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