NCID-ZINC01719406

MMsINC code: MMs02344557

• Type: Neutral
• Formula: C₉H₁₁N₂+
• SMILES: [NH3+]Cc1c2c([nH]cc2)ccc1
• InChI: InChI=1/C9H10N2/c10-6-7-2-1-3-9-8(7)4-5-11-9/h1-5,11H,6,10H2/p+1

Potential Energy
Epot(MMFF94)=13.491 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 147.201 g/mol
• logS: -1.31531
• SlogP: 1.1762
• Reactive groups: 0

Topological Properties

• Globularity: 0.0783556
• Sterimol/B1: 2.5708
• Sterimol/B2: 2.63839
• Sterimol/B3: 2.64786
• Sterimol/B4: 6.70487
• Sterimol/L: 9.87453

Surface and Volume Properties

• Accessible surface: 342.596
• Positive charged surface: 232.736
• Negative charged surface: 105.1
• Volume: 157.125
• Hydrophobic surface: 211.663
• Hydrophilic surface: 130.933

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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