PUBCHEM-ZINC05606945

MMsINC code: MMs03323218

• Type: Neutral
• Formula: C₁₄H₁₆N₄O₃
• SMILES: O(Cc1ccccc1)C(=O)NC(Cc1[nH]cnc1)C(=O)N
• InChI: InChI=1/C14H16N4O3/c15-13(19)12(6-11-7-16-9-17-11)18-14(20)21-8-10-4-2-1-3-5-10/h1-5,7,9,12H,6,8H2,(H2,15,19)(H,16,17)(H,18,20)/t12-/m1/s1

Potential Energy
Epot(MMFF94)=34.2712 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 288.307 g/mol
• logS: -2.4729
• SlogP: 0.99887
• Reactive groups: 0

Topological Properties

• Globularity: 0.0624653
• Sterimol/B1: 2.66872
• Sterimol/B2: 4.06477
• Sterimol/B3: 5.46068
• Sterimol/B4: 5.60832
• Sterimol/L: 14.4084

Surface and Volume Properties

• Accessible surface: 544.703
• Positive charged surface: 361.535
• Negative charged surface: 183.168
• Volume: 269.5
• Hydrophobic surface: 356.789
• Hydrophilic surface: 187.914

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