COMGENEX-ZINC01691719

MMsINC code: MMs01128805

• Type: Neutral
• Formula: C₇H₁₁N₂+
• SMILES: [NH2+](Cc1ncccc1)C
• InChI: InChI=1/C7H10N2/c1-8-6-7-4-2-3-5-9-7/h2-5,8H,6H2,1H3/p+1

Potential Energy
Epot(MMFF94)=17.1522 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 123.179 g/mol
• logS: 0.00423
• SlogP: 0.0412
• Reactive groups: 0

Topological Properties

• Globularity: 0.0405122
• Sterimol/B1: 2.56404
• Sterimol/B2: 2.69078
• Sterimol/B3: 3.82208
• Sterimol/B4: 3.99595
• Sterimol/L: 10.8483

Surface and Volume Properties

• Accessible surface: 331.999
• Positive charged surface: 269.12
• Negative charged surface: 62.8791
• Volume: 139
• Hydrophobic surface: 267.3
• Hydrophilic surface: 64.699

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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