IBS-ZINC05027081

MMsINC code: MMs01915740

• Type: Neutral
• Formula: C₁₉H₂₀N₄O₅
• SMILES: O=C1NC(=O)NC(=O)C1=C(NC(Cc1c2c([nH]c1)cccc2)C(OC)=O)CC
• InChI: InChI=1/C19H20N4O5/c1-3-12(15-16(24)22-19(27)23-17(15)25)21-14(18(26)28-2)8-10-9-20-13-7-5-4-6-11(10)13/h4-7,9,14,20-21H,3,8H2,1-2H3,(H2,22,23,24,25,27)/t14-/m0/s1

Potential Energy
Epot(MMFF94)=53.285 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 384.392 g/mol
• logS: -3.61226
• SlogP: 0.87167
• Reactive groups: 0

Topological Properties

• Globularity: 0.331159
• Sterimol/B1: 2.41509
• Sterimol/B2: 5.00792
• Sterimol/B3: 6.66609
• Sterimol/B4: 6.83207
• Sterimol/L: 13.751

Surface and Volume Properties

• Accessible surface: 588.502
• Positive charged surface: 382.044
• Negative charged surface: 203.683
• Volume: 344
• Hydrophobic surface: 343.354
• Hydrophilic surface: 245.148

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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