PUBCHEM-ZINC04533506

MMsINC code: MMs03130715

• Type: Neutral
• Formula: C₁₀H₁₅N₅O₄
• SMILES: OC(=O)CNC(=O)C(NC(=O)CN)Cc1[nH]cnc1
• InChI: InChI=1/C10H15N5O4/c11-2-8(16)15-7(1-6-3-12-5-14-6)10(19)13-4-9(17)18/h3,5,7H,1-2,4,11H2,(H,12,14)(H,13,19)(H,15,16)(H,17,18)/t7-/m1/s1

Potential Energy
Epot(MMFF94)=64.9114 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: 0.0552981
• Sterimol/B1: 2.21495
• Sterimol/B2: 2.31228
• Sterimol/B3: 3.89797
• Sterimol/B4: 7.14281
• Sterimol/L: 14.7864

Surface and Volume Properties

• Accessible surface: 478.449
• Positive charged surface: 354.415
• Negative charged surface: 124.035
• Volume: 237.125
• Hydrophobic surface: 204.114
• Hydrophilic surface: 274.335

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