NCID-ZINC01661012

MMsINC code: MMs02298154

• Type: Neutral
• Formula: C₁₂H₁₅N₅O₃
• SMILES: O=C1NC(=O)N(C=C1C)CC(=O)NCCc1nc[nH]c1
• InChI: InChI=1/C12H15N5O3/c1-8-5-17(12(20)16-11(8)19)6-10(18)14-3-2-9-4-13-7-15-9/h4-5,7H,2-3,6H2,1H3,(H,13,15)(H,14,18)(H,16,19,20)

Potential Energy
Epot(MMFF94)=10.6296 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 277.284 g/mol
• logS: -1.08309
• SlogP: -0.47603
• Reactive groups: 0

Topological Properties

• Globularity: 0.0585469
• Sterimol/B1: 2.24577
• Sterimol/B2: 3.21747
• Sterimol/B3: 3.74053
• Sterimol/B4: 6.26118
• Sterimol/L: 16.3854

Surface and Volume Properties

• Accessible surface: 517.417
• Positive charged surface: 360.687
• Negative charged surface: 156.731
• Volume: 248.5
• Hydrophobic surface: 289.097
• Hydrophilic surface: 228.32

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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