NCID-ZINC05607456

MMsINC code: MMs02480024

• Type: Neutral
• Formula: C₇H₈BrN₂+
• SMILES: BrNC(=[NH2+])c1ccccc1
• InChI: InChI=1/C7H7BrN2/c8-10-7(9)6-4-2-1-3-5-6/h1-5H,(H2,9,10)/p+1

Potential Energy
Epot(MMFF94)=22.704 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 200.059 g/mol
• logS: -2.91283
• SlogP: 0.0918
• Reactive groups: 0

Topological Properties

• Globularity: 0.0830832
• Sterimol/B1: 2.54909
• Sterimol/B2: 2.88243
• Sterimol/B3: 3.52198
• Sterimol/B4: 3.61095
• Sterimol/L: 11.5131

Surface and Volume Properties

• Accessible surface: 356.465
• Positive charged surface: 257.151
• Negative charged surface: 99.3142
• Volume: 155.875
• Hydrophobic surface: 190.527
• Hydrophilic surface: 165.938

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 2
• 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