PUBCHEM-ZINC01854427

MMsINC code: MMs02827601

• Type: Neutral
• Formula: C₇H₁₁N₃
• SMILES: N(CCCC#N)CCC#N
• InChI: InChI=1/C7H11N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-3,6-7H2

Potential Energy
Epot(MMFF94)=0.813541 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 137.186 g/mol
• logS: -0.07783
• SlogP: 0.793468
• Reactive groups: 0

Topological Properties

• Globularity: 0.0494794
• Sterimol/B1: 2.47528
• Sterimol/B2: 2.47544
• Sterimol/B3: 2.5449
• Sterimol/B4: 3.13555
• Sterimol/L: 14.383

Surface and Volume Properties

• Accessible surface: 366.811
• Positive charged surface: 260.967
• Negative charged surface: 105.844
• Volume: 153.375
• Hydrophobic surface: 188.428
• Hydrophilic surface: 178.383

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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