PUBCHEM-ZINC05605708

MMsINC code: MMs03322693

• Type: Neutral
• Formula: C₁₀H₁₄N₆O₂
• SMILES: O=C1NC(=O)N(CC1C(N)=N)CCc1[nH]cnc1
• InChI: InChI=1/C10H14N6O2/c11-8(12)7-4-16(10(18)15-9(7)17)2-1-6-3-13-5-14-6/h3,5,7H,1-2,4H2,(H3,11,12)(H,13,14)(H,15,17,18)/t7-/m1/s1

Potential Energy
Epot(MMFF94)=-12.2087 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 250.262 g/mol
• logS: -0.8568
• SlogP: -0.94386
• Reactive groups: 1

Topological Properties

• Globularity: 0.131475
• Sterimol/B1: 3.19284
• Sterimol/B2: 3.31599
• Sterimol/B3: 4.26601
• Sterimol/B4: 5.67974
• Sterimol/L: 13.6244

Surface and Volume Properties

• Accessible surface: 442.736
• Positive charged surface: 325.815
• Negative charged surface: 116.921
• Volume: 218.75
• Hydrophobic surface: 196.327
• Hydrophilic surface: 246.409

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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