NCID-ZINC01757787

MMsINC code: MMs02365570

• Type: Neutral
• Formula: C₈H₁₂N₃+
• SMILES: [NH2+]=C(Nc1ccccc1)NC
• InChI: InChI=1/C8H11N3/c1-10-8(9)11-7-5-3-2-4-6-7/h2-6H,1H3,(H3,9,10,11)/p+1

Potential Energy
Epot(MMFF94)=-35.8589 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 150.205 g/mol
• logS: -1.60456
• SlogP: -0.567
• Reactive groups: 0

Topological Properties

• Globularity: 0.0371361
• Sterimol/B1: 2.35792
• Sterimol/B2: 2.71289
• Sterimol/B3: 3.81816
• Sterimol/B4: 3.85907
• Sterimol/L: 12.4182

Surface and Volume Properties

• Accessible surface: 365.566
• Positive charged surface: 267.664
• Negative charged surface: 97.9017
• Volume: 162.375
• Hydrophobic surface: 268.654
• Hydrophilic surface: 96.912

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