PUBCHEM-ZINC05116882

MMsINC code: MMs03204538

• Type: Neutral
• Formula: C₁₂H₁₆N₆O₃
• SMILES: OC(=O)C(NC(=O)C(N)Cc1[nH]cnc1)Cc1[nH]cnc1
• InChI: InChI=1/C12H16N6O3/c13-9(1-7-3-14-5-16-7)11(19)18-10(12(20)21)2-8-4-15-6-17-8/h3-6,9-10H,1-2,13H2,(H,14,16)(H,15,17)(H,18,19)(H,20,21)/t9-,10+/m0/s1

Potential Energy
Epot(MMFF94)=58.4012 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 292.299 g/mol
• logS: -0.62333
• SlogP: -1.18536
• Reactive groups: 0

Topological Properties

• Globularity: 0.114564
• Sterimol/B1: 2.50068
• Sterimol/B2: 4.03832
• Sterimol/B3: 4.52646
• Sterimol/B4: 5.9088
• Sterimol/L: 13.3524

Surface and Volume Properties

• Accessible surface: 513.773
• Positive charged surface: 391.933
• Negative charged surface: 121.84
• Volume: 260.625
• Hydrophobic surface: 263.885
• Hydrophilic surface: 249.888

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• 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: 0
• Oprea's lead like rule: 1