OAKWOOD-ZINC04243953

MMsINC code: MMs02549184

• Type: Ionized
• Formula: C₉H₁₈N₃+
• SMILES: [NH2+](Cc1nccn1CC)C(C)C
• InChI: InChI=1/C9H17N3/c1-4-12-6-5-10-9(12)7-11-8(2)3/h5-6,8,11H,4,7H2,1-3H3/p+1

Potential Energy
Epot(MMFF94)=0.0049943 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 168.264 g/mol
• logS: -0.41267
• SlogP: 0.9076
• Reactive groups: 0

Topological Properties

• Globularity: 0.0833228
• Sterimol/B1: 2.09608
• Sterimol/B2: 2.47039
• Sterimol/B3: 3.95216
• Sterimol/B4: 6.69189
• Sterimol/L: 11.7402

Surface and Volume Properties

• Accessible surface: 410.554
• Positive charged surface: 321.701
• Negative charged surface: 88.8522
• Volume: 193.75
• Hydrophobic surface: 302.028
• Hydrophilic surface: 108.526

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