NCID-ZINC01707383

MMsINC code: MMs02335624

• Type: Neutral
• Formula: C₁₃H₁₈N₆O₃
• SMILES: O(C(=O)C(NC(=O)C(N)Cc1nc[nH]c1)Cc1nc[nH]c1)C
• InChI: InChI=1/C13H18N6O3/c1-22-13(21)11(3-9-5-16-7-18-9)19-12(20)10(14)2-8-4-15-6-17-8/h4-7,10-11H,2-3,14H2,1H3,(H,15,17)(H,16,18)(H,19,20)/t10-,11-/m1/s1

Potential Energy
Epot(MMFF94)=58.8593 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 306.326 g/mol
• logS: -1.03566
• SlogP: -1.09696
• Reactive groups: 0

Topological Properties

• Globularity: 0.0998268
• Sterimol/B1: 1.97478
• Sterimol/B2: 3.83329
• Sterimol/B3: 4.13949
• Sterimol/B4: 10.0562
• Sterimol/L: 14.7009

Surface and Volume Properties

• Accessible surface: 560.933
• Positive charged surface: 443.537
• Negative charged surface: 117.396
• Volume: 279.75
• Hydrophobic surface: 339.643
• Hydrophilic surface: 221.29

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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: 0
• Oprea's lead like rule: 1