PUBCHEM-ZINC06495113

MMsINC code: MMs03767747

• Type: Neutral
• Formula: C₆H₁₃N₂-
• SMILES: NC1[N-]CCC(C1)C
• InChI: InChI=1/C6H13N2/c1-5-2-3-8-6(7)4-5/h5-6H,2-4,7H2,1H3/q-1/t5-,6+/m0/s1

Potential Energy
Epot(MMFF94)=-21.9674 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 113.184 g/mol
• logS: -0.22333
• SlogP: 1.0748
• Reactive groups: 0

Topological Properties

• Globularity: 0.182884
• Sterimol/B1: 2.50359
• Sterimol/B2: 2.89921
• Sterimol/B3: 2.9509
• Sterimol/B4: 5.25625
• Sterimol/L: 9.46272

Surface and Volume Properties

• Accessible surface: 302.465
• Positive charged surface: 229.89
• Negative charged surface: 72.5749
• Volume: 128.125
• Hydrophobic surface: 200.174
• Hydrophilic surface: 102.291

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1