PUBCHEM-ZINC04533519

MMsINC code: MMs03130719

• Type: Neutral
• Formula: C₁₅H₁₈N₄O₃
• SMILES: OC(=O)C(NC(=O)C(N)Cc1[nH]cnc1)Cc1ccccc1
• InChI: InChI=1/C15H18N4O3/c16-12(7-11-8-17-9-18-11)14(20)19-13(15(21)22)6-10-4-2-1-3-5-10/h1-5,8-9,12-13H,6-7,16H2,(H,17,18)(H,19,20)(H,21,22)/t12-,13+/m0/s1

Potential Energy
Epot(MMFF94)=72.5056 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 302.334 g/mol
• logS: -1.86619
• SlogP: 0.09154
• Reactive groups: 0

Topological Properties

• Globularity: 0.128027
• Sterimol/B1: 2.48606
• Sterimol/B2: 2.88838
• Sterimol/B3: 3.92307
• Sterimol/B4: 9.02986
• Sterimol/L: 13.1462

Surface and Volume Properties

• Accessible surface: 534.921
• Positive charged surface: 350.931
• Negative charged surface: 183.99
• Volume: 284.125
• Hydrophobic surface: 328.536
• Hydrophilic surface: 206.385

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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