KEYORGANICS-ZINC01388165

MMsINC code: MMs02097653

• Type: Neutral
• Formula: C₁₀H₁₃N₃O₂
• SMILES: O=C(\C=C(/O)\Nc1nc(cc(n1)C)C)C
• InChI: InChI=1/C10H13N3O2/c1-6-4-7(2)12-10(11-6)13-9(15)5-8(3)14/h4-5,15H,1-3H3,(H,11,12,13)/b9-5-

Potential Energy
Epot(MMFF94)=9.11302 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 207.233 g/mol
• logS: -1.88729
• SlogP: 1.49374
• Reactive groups: 1

Topological Properties

• Globularity: 0.0145803
• Sterimol/B1: 1.97756
• Sterimol/B2: 2.51162
• Sterimol/B3: 2.558
• Sterimol/B4: 7.10745
• Sterimol/L: 13.9498

Surface and Volume Properties

• Accessible surface: 435.63
• Positive charged surface: 289.243
• Negative charged surface: 146.387
• Volume: 200.375
• Hydrophobic surface: 333.43
• Hydrophilic surface: 102.2

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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