BACHEM-ZINC04899764

MMsINC code: MMs00485301

• Type: Neutral
• Formula: C₁₂H₂₁N₇O₃
• SMILES: OC(=O)C(NC(=O)C(N)Cc1nc[nH]c1)CCCNC(N)=N
• InChI: InChI=1/C12H21N7O3/c13-8(4-7-5-16-6-18-7)10(20)19-9(11(21)22)2-1-3-17-12(14)15/h5-6,8-9H,1-4,13H2,(H,16,18)(H,19,20)(H,21,22)(H4,14,15,17)/t8-,9-/m0/s1

Potential Energy
Epot(MMFF94)=5.49332 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 311.346 g/mol
• logS: -0.7609
• SlogP: -1.88786
• Reactive groups: 0

Topological Properties

• Globularity: 0.0677644
• Sterimol/B1: 2.61131
• Sterimol/B2: 4.56681
• Sterimol/B3: 4.59836
• Sterimol/B4: 7.04946
• Sterimol/L: 16.8229

Surface and Volume Properties

• Accessible surface: 585.154
• Positive charged surface: 427.745
• Negative charged surface: 157.409
• Volume: 285.5
• Hydrophobic surface: 208.996
• Hydrophilic surface: 376.158

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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