TIMTEC-ZINC05225299

MMsINC code: MMs03948075

• Type: Neutral
• Formula: C₁₇H₁₈N₆O₅
• SMILES: O=C1N(CCCC(NC(=O)C)(C(OC)=O)c2[nH]nnn2)C(=O)c2c1cccc2
• InChI: InChI=1/C17H18N6O5/c1-10(24)18-17(16(27)28-2,15-19-21-22-20-15)8-5-9-23-13(25)11-6-3-4-7-12(11)14(23)26/h3-4,6-7H,5,8-9H2,1-2H3,(H,18,24)(H,19,20,21,22)/t17-/m0/s1

Potential Energy
Epot(MMFF94)=69.2197 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.368 g/mol
• logS: -2.47667
• SlogP: 0.092
• Reactive groups: 0

Topological Properties

• Globularity: 0.0916996
• Sterimol/B1: 2.3583
• Sterimol/B2: 3.24537
• Sterimol/B3: 4.86224
• Sterimol/B4: 8.45243
• Sterimol/L: 17.4436

Surface and Volume Properties

• Accessible surface: 615.475
• Positive charged surface: 348.351
• Negative charged surface: 233.419
• Volume: 333.5
• Hydrophobic surface: 425.733
• Hydrophilic surface: 189.742

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• 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: 1
• Oprea's lead like rule: 1