NCID-ZINC05955986

MMsINC code: MMs02513302

• Type: Neutral
• Formula: C₁₆H₁₉N₅O₅
• SMILES: O1C(CO)C(O)CC1N1C=C(N=NNCc2ccccc2)C(=O)NC1=O
• InChI: InChI=1/C16H19N5O5/c22-9-13-12(23)6-14(26-13)21-8-11(15(24)18-16(21)25)19-20-17-7-10-4-2-1-3-5-10/h1-5,8,12-14,22-23H,6-7,9H2,(H,17,19)(H,18,24,25)/t12-,13+,14-/m1/s1

Potential Energy
Epot(MMFF94)=71.6615 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 361.358 g/mol
• logS: -1.84612
• SlogP: 0.2712
• Reactive groups: 0

Topological Properties

• Globularity: 0.147501
• Sterimol/B1: 2.50531
• Sterimol/B2: 3.66992
• Sterimol/B3: 4.2136
• Sterimol/B4: 9.04603
• Sterimol/L: 13.7521

Surface and Volume Properties

• Accessible surface: 607.468
• Positive charged surface: 379.591
• Negative charged surface: 227.877
• Volume: 318.5
• Hydrophobic surface: 388.517
• Hydrophilic surface: 218.951

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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