PUBCHEM-ZINC03075394

MMsINC code: MMs02990013

• Type: Neutral
• Formula: C₆H₁₁N₃O₂
• SMILES: OC(=O)CCNC=1NCCN=1
• InChI: InChI=1/C6H11N3O2/c10-5(11)1-2-7-6-8-3-4-9-6/h1-4H2,(H,10,11)(H2,7,8,9)

Potential Energy
Epot(MMFF94)=-20.3708 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 157.173 g/mol
• logS: 0.2743
• SlogP: -0.9901
• Reactive groups: 0

Topological Properties

• Globularity: 0.0325474
• Sterimol/B1: 2.38161
• Sterimol/B2: 2.3825
• Sterimol/B3: 3.11097
• Sterimol/B4: 3.5926
• Sterimol/L: 12.543

Surface and Volume Properties

• Accessible surface: 361.11
• Positive charged surface: 289.202
• Negative charged surface: 71.9081
• Volume: 148
• Hydrophobic surface: 172.049
• Hydrophilic surface: 189.061

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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