BACHEM-ZINC01678299

MMsINC code: MMs00482516

• Type: Neutral
• Formula: C₁₄H₁₆N₄O₃
• SMILES: O(Cc1ccccc1)C(=O)NC(Cc1nc[nH]c1)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-/m0/s1

Potential Energy
Epot(MMFF94)=30.0232 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: 0.0706531
• Sterimol/B1: 3.01437
• Sterimol/B2: 4.12793
• Sterimol/B3: 5.04897
• Sterimol/B4: 5.8942
• Sterimol/L: 14.3422

Surface and Volume Properties

• Accessible surface: 549.031
• Positive charged surface: 357.397
• Negative charged surface: 191.633
• Volume: 271.125
• Hydrophobic surface: 339.73
• Hydrophilic surface: 209.301

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