PUBCHEM-ZINC06096499

MMsINC code: MMs03542596

• Type: Neutral
• Formula: C₁₄H₂₀N₆O₃
• SMILES: O=C(NC(=O)CN)C(NC\C=N\NC(=O)N)Cc1ccccc1
• InChI: InChI=1/C14H20N6O3/c15-9-12(21)19-13(22)11(8-10-4-2-1-3-5-10)17-6-7-18-20-14(16)23/h1-5,7,11,17H,6,8-9,15H2,(H3,16,20,23)(H,19,21,22)/b18-7+/t11-/m0/s1

Potential Energy
Epot(MMFF94)=90.0548 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 320.353 g/mol
• logS: -1.79711
• SlogP: -1.55713
• Reactive groups: 0

Topological Properties

• Globularity: 0.0720842
• Sterimol/B1: 2.40547
• Sterimol/B2: 2.79424
• Sterimol/B3: 4.35078
• Sterimol/B4: 7.91608
• Sterimol/L: 17.7964

Surface and Volume Properties

• Accessible surface: 580.326
• Positive charged surface: 391.037
• Negative charged surface: 189.288
• Volume: 301.5
• Hydrophobic surface: 281.594
• Hydrophilic surface: 298.732

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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