ENAMINE-ZINC02651777

MMsINC code: MMs01275899

• Type: Ionized
• Formula: C₇H₉N₂O₃+
• SMILES: Oc1ccc([N+](=O)[O-])cc1C[NH3+]
• InChI: InChI=1/C7H8N2O3/c8-4-5-3-6(9(11)12)1-2-7(5)10/h1-3,10H,4,8H2/p+1

Potential Energy
Epot(MMFF94)=24.4703 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 169.16 g/mol
• logS: -1.45369
• SlogP: 0.3087
• Reactive groups: 0

Topological Properties

• Globularity: 0.0396245
• Sterimol/B1: 2.64505
• Sterimol/B2: 2.92812
• Sterimol/B3: 3.26982
• Sterimol/B4: 5.18331
• Sterimol/L: 11.1955

Surface and Volume Properties

• Accessible surface: 343.001
• Positive charged surface: 203.1
• Negative charged surface: 139.902
• Volume: 148.625
• Hydrophobic surface: 155.213
• Hydrophilic surface: 187.788

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• 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