IBS-ZINC05210013

MMsINC code: MMs01931427

• Type: Ionized
• Formula: C₉H₉N₄O₆-
• SMILES: O=C1NC(=O)NC(=O)C1=CNCC(=O)NCC(=O)[O-]
• InChI: InChI=1/C9H10N4O6/c14-5(11-3-6(15)16)2-10-1-4-7(17)12-9(19)13-8(4)18/h1,10H,2-3H2,(H,11,14)(H,15,16)(H2,12,13,17,18,19)/p-1

Potential Energy
Epot(MMFF94)=-2.83707 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 269.193 g/mol
• logS: -1.00575
• SlogP: -4.308
• Reactive groups: 0

Topological Properties

• Globularity: 0.00721133
• Sterimol/B1: 2.37579
• Sterimol/B2: 2.37736
• Sterimol/B3: 3.58183
• Sterimol/B4: 4.43021
• Sterimol/L: 17.1012

Surface and Volume Properties

• Accessible surface: 465.362
• Positive charged surface: 253.622
• Negative charged surface: 211.741
• Volume: 211.375
• Hydrophobic surface: 111.844
• Hydrophilic surface: 353.518

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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