NCID-ZINC01651213

MMsINC code: MMs02290704

• Type: Neutral
• Formula: C₁₅H₁₄N₄O₄
• SMILES: O1Cc2c(nc(nc2)NC(CC(=O)N)C(O)=O)-c2c1cccc2
• InChI: InChI=1/C15H14N4O4/c16-12(20)5-10(14(21)22)18-15-17-6-8-7-23-11-4-2-1-3-9(11)13(8)19-15/h1-4,6,10H,5,7H2,(H2,16,20)(H,21,22)(H,17,18,19)/t10-/m1/s1

Potential Energy
Epot(MMFF94)=32.5218 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 314.301 g/mol
• logS: -3.41022
• SlogP: 1.0429
• Reactive groups: 0

Topological Properties

• Globularity: 0.0911967
• Sterimol/B1: 2.37775
• Sterimol/B2: 3.13393
• Sterimol/B3: 4.69337
• Sterimol/B4: 6.87695
• Sterimol/L: 14.8616

Surface and Volume Properties

• Accessible surface: 539.418
• Positive charged surface: 353.933
• Negative charged surface: 180.763
• Volume: 276.75
• Hydrophobic surface: 293.119
• Hydrophilic surface: 246.299

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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