IFLAB-ZINC03866254

MMsINC code: MMs02005898

• Type: Neutral
• Formula: C₈H₇N₃O₆
• SMILES: OC(=O)CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1/C8H7N3O6/c12-8(13)4-9-6-2-1-5(10(14)15)3-7(6)11(16)17/h1-3,9H,4H2,(H,12,13)

Potential Energy
Epot(MMFF94)=84.0342 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 241.159 g/mol
• logS: -2.75764
• SlogP: 0.9995
• Reactive groups: 0

Topological Properties

• Globularity: 0.0121574
• Sterimol/B1: 2.35956
• Sterimol/B2: 2.49713
• Sterimol/B3: 2.50954
• Sterimol/B4: 6.69772
• Sterimol/L: 13.757

Surface and Volume Properties

• Accessible surface: 403.781
• Positive charged surface: 158.969
• Negative charged surface: 244.812
• Volume: 182.5
• Hydrophobic surface: 136.104
• Hydrophilic surface: 267.677

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 2
• Acid groups: 0
• 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: 1