IBS-ZINC01571110

MMsINC code: MMs01771445

• Type: Neutral
• Formula: C₈H₁₂N₃+
• SMILES: [NH2+]=C(NCc1ccccc1)N
• InChI: InChI=1/C8H11N3/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,9,10,11)/p+1

Potential Energy
Epot(MMFF94)=-53.0563 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 150.205 g/mol
• logS: -1.65459
• SlogP: -0.8836
• Reactive groups: 0

Topological Properties

• Globularity: 0.132053
• Sterimol/B1: 3.27338
• Sterimol/B2: 3.45192
• Sterimol/B3: 3.62727
• Sterimol/B4: 3.68869
• Sterimol/L: 11.8483

Surface and Volume Properties

• Accessible surface: 367.131
• Positive charged surface: 257.734
• Negative charged surface: 109.398
• Volume: 160.375
• Hydrophobic surface: 216.643
• Hydrophilic surface: 150.488

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 3
• 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