ENAMINE-ZINC04205815

MMsINC code: MMs01533838

• Type: Neutral
• Formula: C₇H₁₅N₃O
• SMILES: O=C(NC)CN1CCNCC1
• InChI: InChI=1/C7H15N3O/c1-8-7(11)6-10-4-2-9-3-5-10/h9H,2-6H2,1H3,(H,8,11)

Potential Energy
Epot(MMFF94)=53.1322 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 157.217 g/mol
• logS: 0.42322
• SlogP: -1.3624
• Reactive groups: 0

Topological Properties

• Globularity: 0.0724045
• Sterimol/B1: 2.77283
• Sterimol/B2: 3.40649
• Sterimol/B3: 3.48096
• Sterimol/B4: 4.13762
• Sterimol/L: 12.0597

Surface and Volume Properties

• Accessible surface: 364.52
• Positive charged surface: 334.951
• Negative charged surface: 29.5691
• Volume: 163.875
• Hydrophobic surface: 282.302
• Hydrophilic surface: 82.218

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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