CHEMSTAR-ZINC03145685

MMsINC code: MMs01084066

• Type: Neutral
• Formula: C₆H₁₇N₃
• SMILES: N(CCNC)CCNC
• InChI: InChI=1/C6H17N3/c1-7-3-5-9-6-4-8-2/h7-9H,3-6H2,1-2H3

Potential Energy
Epot(MMFF94)=12.6489 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 131.223 g/mol
• logS: 1.10864
• SlogP: -0.9852
• Reactive groups: 0

Topological Properties

• Globularity: 0.0342689
• Sterimol/B1: 2.35487
• Sterimol/B2: 2.52392
• Sterimol/B3: 2.79651
• Sterimol/B4: 3.21111
• Sterimol/L: 14.471

Surface and Volume Properties

• Accessible surface: 384.028
• Positive charged surface: 367.208
• Negative charged surface: 16.82
• Volume: 158.375
• Hydrophobic surface: 315.505
• Hydrophilic surface: 68.523

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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