NCID-ZINC01701357

MMsINC code: MMs02330941

• Type: Neutral
• Formula: C₁₂H₁₅BrN₄O₄
• SMILES: Brc1c2c(ncnc2NC)n(c1)C1OC(CO)C(O)C1O
• InChI: InChI=1/C12H15BrN4O4/c1-14-10-7-5(13)2-17(11(7)16-4-15-10)12-9(20)8(19)6(3-18)21-12/h2,4,6,8-9,12,18-20H,3H2,1H3,(H,14,15,16)/t6-,8+,9-,12-/m0/s1

Potential Energy
Epot(MMFF94)=74.2683 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 359.18 g/mol
• logS: -2.47141
• SlogP: -0.0575
• Reactive groups: 0

Topological Properties

• Globularity: 0.0592666
• Sterimol/B1: 3.44029
• Sterimol/B2: 3.48619
• Sterimol/B3: 4.97892
• Sterimol/B4: 4.99834
• Sterimol/L: 15.1406

Surface and Volume Properties

• Accessible surface: 526.235
• Positive charged surface: 356.075
• Negative charged surface: 164.349
• Volume: 274.125
• Hydrophobic surface: 313.598
• Hydrophilic surface: 212.637

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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