APOLLO-ZINC00161991

MMsINC code: MMs00046483

• Type: Neutral
• Formula: C₇H₁₁N₂+
• SMILES: [NH2+](Cc1ccncc1)C
• InChI: InChI=1/C7H10N2/c1-8-6-7-2-4-9-5-3-7/h2-5,8H,6H2,1H3/p+1

Potential Energy
Epot(MMFF94)=17.4945 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 123.179 g/mol
• logS: 0.15715
• SlogP: 0.0412
• Reactive groups: 0

Topological Properties

• Globularity: 0.0834624
• Sterimol/B1: 2.44796
• Sterimol/B2: 3.01563
• Sterimol/B3: 3.65082
• Sterimol/B4: 3.65254
• Sterimol/L: 10.3575

Surface and Volume Properties

• Accessible surface: 323.379
• Positive charged surface: 273.834
• Negative charged surface: 49.5455
• Volume: 137
• Hydrophobic surface: 244.033
• Hydrophilic surface: 79.346

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