OAKWOOD-ZINC04243967

MMsINC code: MMs02549208

• Type: Neutral
• Formula: C₇H₁₃N₃
• SMILES: n1ccn(C)c1CNCC
• InChI: InChI=1/C7H13N3/c1-3-8-6-7-9-4-5-10(7)2/h4-5,8H,3,6H2,1-2H3

Potential Energy
Epot(MMFF94)=10.4724 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 139.202 g/mol
• logS: 0.21736
• SlogP: 1.1552
• Reactive groups: 0

Topological Properties

• Globularity: 0.109189
• Sterimol/B1: 2.17795
• Sterimol/B2: 3.83119
• Sterimol/B3: 3.84626
• Sterimol/B4: 3.90932
• Sterimol/L: 11.5613

Surface and Volume Properties

• Accessible surface: 353.6
• Positive charged surface: 287.656
• Negative charged surface: 65.9438
• Volume: 154.875
• Hydrophobic surface: 273.371
• Hydrophilic surface: 80.229

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