CHEMSTAR-ZINC04045568

MMsINC code: MMs01089459

• Type: Ionized
• Formula: C₉H₁₄N₃O₂+
• SMILES: O=[N+]([O-])c1ccccc1NCCC[NH3+]
• InChI: InChI=1/C9H13N3O2/c10-6-3-7-11-8-4-1-2-5-9(8)12(13)14/h1-2,4-5,11H,3,6-7,10H2/p+1

Potential Energy
Epot(MMFF94)=47.7747 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 196.23 g/mol
• logS: -1.84031
• SlogP: 0.6387
• Reactive groups: 0

Topological Properties

• Globularity: 0.0210844
• Sterimol/B1: 2.37832
• Sterimol/B2: 2.37986
• Sterimol/B3: 2.54645
• Sterimol/B4: 6.73503
• Sterimol/L: 13.61

Surface and Volume Properties

• Accessible surface: 416.079
• Positive charged surface: 274.939
• Negative charged surface: 141.141
• Volume: 188.5
• Hydrophobic surface: 253.593
• Hydrophilic surface: 162.486

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