CHEMBRIDGE-ZINC01540515

MMsINC code: MMs00694635

• Type: Neutral
• Formula: C₇H₁₁N₂+
• SMILES: [NH2+]1Cc2n(CC1)ccc2
• InChI: InChI=1/C7H10N2/c1-2-7-6-8-3-5-9(7)4-1/h1-2,4,8H,3,5-6H2/p+1

Potential Energy
Epot(MMFF94)=4.37121 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 123.179 g/mol
• logS: 0.26002
• SlogP: 0.0979
• Reactive groups: 0

Topological Properties

• Globularity: 0.102345
• Sterimol/B1: 2.65362
• Sterimol/B2: 2.90002
• Sterimol/B3: 3.78764
• Sterimol/B4: 3.87218
• Sterimol/L: 9.50511

Surface and Volume Properties

• Accessible surface: 307.898
• Positive charged surface: 239.778
• Negative charged surface: 68.1191
• Volume: 133.75
• Hydrophobic surface: 223.841
• Hydrophilic surface: 84.057

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• 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