CHEMBLOCK-ZINC03083588

MMsINC code: MMs00535533

• Type: Neutral
• Formula: C₁₆H₁₈N₄O₃
• SMILES: O1CCCC1CNC(=O)C(=O)N\N=C\c1c2c([nH]c1)cccc2
• InChI: InChI=1/C16H18N4O3/c21-15(18-10-12-4-3-7-23-12)16(22)20-19-9-11-8-17-14-6-2-1-5-13(11)14/h1-2,5-6,8-9,12,17H,3-4,7,10H2,(H,18,21)(H,20,22)/b19-9+/t12-/m0/s1

Potential Energy
Epot(MMFF94)=86.5334 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 314.345 g/mol
• logS: -2.92774
• SlogP: 0.9132
• Reactive groups: 0

Topological Properties

• Globularity: 0.011442
• Sterimol/B1: 2.45669
• Sterimol/B2: 2.79697
• Sterimol/B3: 3.46401
• Sterimol/B4: 7.06824
• Sterimol/L: 19.0798

Surface and Volume Properties

• Accessible surface: 590.45
• Positive charged surface: 385.058
• Negative charged surface: 199.548
• Volume: 296.25
• Hydrophobic surface: 401.563
• Hydrophilic surface: 188.887

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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