PUBCHEM-ZINC03649965

MMsINC code: MMs03033675

• Type: Neutral
• Formula: C₆H₁₁N₃O₂
• SMILES: OC(=O)CN1CCCN=C1N
• InChI: InChI=1/C6H11N3O2/c7-6-8-2-1-3-9(6)4-5(10)11/h1-4H2,(H2,7,8)(H,10,11)

Potential Energy
Epot(MMFF94)=-12.8486 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 157.173 g/mol
• logS: -0.04555
• SlogP: -0.9086
• Reactive groups: 0

Topological Properties

• Globularity: 0.133011
• Sterimol/B1: 2.61465
• Sterimol/B2: 2.75642
• Sterimol/B3: 3.56099
• Sterimol/B4: 5.30566
• Sterimol/L: 10.6729

Surface and Volume Properties

• Accessible surface: 334.338
• Positive charged surface: 258.036
• Negative charged surface: 76.3026
• Volume: 144.625
• Hydrophobic surface: 157.244
• Hydrophilic surface: 177.094

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