SIAL-ZINC03200631

MMsINC code: MMs03915521

• Type: Ionized
• Formula: C₆H₁₄N₃O₂+
• SMILES: O(C(=O)CCCNC(=[NH2+])N)C
• InChI: InChI=1/C6H13N3O2/c1-11-5(10)3-2-4-9-6(7)8/h2-4H2,1H3,(H4,7,8,9)/p+1

Potential Energy
Epot(MMFF94)=-66.3523 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 160.197 g/mol
• logS: -0.37855
• SlogP: -2.397
• Reactive groups: 1

Topological Properties

• Globularity: 0.0218006
• Sterimol/B1: 2.38431
• Sterimol/B2: 2.38689
• Sterimol/B3: 3.24839
• Sterimol/B4: 3.29784
• Sterimol/L: 14.1091

Surface and Volume Properties

• Accessible surface: 386.557
• Positive charged surface: 325.064
• Negative charged surface: 61.4931
• Volume: 161.75
• Hydrophobic surface: 192.754
• Hydrophilic surface: 193.803

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 3
• 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