IBS-ZINC05025639

MMsINC code: MMs01913879

• Type: Neutral
• Formula: C₁₈H₂₀N₄O₃
• SMILES: O=C1NC(=O)NC(=O)C1=C(NC(Cc1c2c([nH]c1)cccc2)CC)C
• InChI: InChI=1/C18H20N4O3/c1-3-12(8-11-9-19-14-7-5-4-6-13(11)14)20-10(2)15-16(23)21-18(25)22-17(15)24/h4-7,9,12,19-20H,3,8H2,1-2H3,(H2,21,22,23,24,25)/t12-/m0/s1

Potential Energy
Epot(MMFF94)=31.9568 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 340.383 g/mol
• logS: -3.5313
• SlogP: 1.71857
• Reactive groups: 0

Topological Properties

• Globularity: 0.215108
• Sterimol/B1: 2.52815
• Sterimol/B2: 3.19735
• Sterimol/B3: 5.02175
• Sterimol/B4: 8.86118
• Sterimol/L: 14.1538

Surface and Volume Properties

• Accessible surface: 551.327
• Positive charged surface: 339.234
• Negative charged surface: 209.262
• Volume: 318.25
• Hydrophobic surface: 315.183
• Hydrophilic surface: 236.144

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 3
• 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