BACHEM-ZINC01576191

MMsINC code: MMs00482297

• Type: Neutral
• Formula: C₁₀H₁₅N₅O₄
• SMILES: OC(=O)C(NC(=O)CNC(=O)CN)Cc1nc[nH]c1
• InChI: InChI=1/C10H15N5O4/c11-2-8(16)13-4-9(17)15-7(10(18)19)1-6-3-12-5-14-6/h3,5,7H,1-2,4,11H2,(H,12,14)(H,13,16)(H,15,17)(H,18,19)/t7-/m0/s1

Potential Energy
Epot(MMFF94)=53.0749 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 269.261 g/mol
• logS: -0.20939
• SlogP: -2.40353
• Reactive groups: 0

Topological Properties

• Globularity: 0.070998
• Sterimol/B1: 2.54939
• Sterimol/B2: 3.3696
• Sterimol/B3: 4.3157
• Sterimol/B4: 7.59967
• Sterimol/L: 14.1141

Surface and Volume Properties

• Accessible surface: 508.673
• Positive charged surface: 372.102
• Negative charged surface: 136.571
• Volume: 237.75
• Hydrophobic surface: 204.763
• Hydrophilic surface: 303.91

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• 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: 0
• Oprea's lead like rule: 1