OAKWOOD-ZINC04243968

MMsINC code: MMs02549211

• Type: Neutral
• Formula: C₉H₁₇N₃
• SMILES: n1ccn(CCCC)c1CNC
• InChI: InChI=1/C9H17N3/c1-3-4-6-12-7-5-11-9(12)8-10-2/h5,7,10H,3-4,6,8H2,1-2H3

Potential Energy
Epot(MMFF94)=12.3866 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 167.256 g/mol
• logS: -0.49963
• SlogP: 1.9354
• Reactive groups: 0

Topological Properties

• Globularity: 0.123543
• Sterimol/B1: 2.53185
• Sterimol/B2: 3.33359
• Sterimol/B3: 3.76896
• Sterimol/B4: 6.75878
• Sterimol/L: 11.2424

Surface and Volume Properties

• Accessible surface: 405.95
• Positive charged surface: 332.439
• Negative charged surface: 73.5109
• Volume: 189.125
• Hydrophobic surface: 322.282
• Hydrophilic surface: 83.668

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• 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