PUBCHEM-ZINC06267175

MMsINC code: MMs03648313

• Type: Ionized
• Formula: C₉H₂₀N₅O₃+
• SMILES: O=C(NC(C(=O)[O-])C)C([NH3+])CCCNC(=[NH2+])N
• InChI: InChI=1/C9H19N5O3/c1-5(8(16)17)14-7(15)6(10)3-2-4-13-9(11)12/h5-6H,2-4,10H2,1H3,(H,14,15)(H,16,17)(H4,11,12,13)/p+1/t5-,6+/m1/s1

Potential Energy
Epot(MMFF94)=-34.9053 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 246.291 g/mol
• logS: -0.71327
• SlogP: -5.7049
• Reactive groups: 0

Topological Properties

• Globularity: 0.0690661
• Sterimol/B1: 1.969
• Sterimol/B2: 3.71922
• Sterimol/B3: 4.56465
• Sterimol/B4: 5.03337
• Sterimol/L: 15.8008

Surface and Volume Properties

• Accessible surface: 499.489
• Positive charged surface: 370.173
• Negative charged surface: 129.316
• Volume: 236.25
• Hydrophobic surface: 157.85
• Hydrophilic surface: 341.639

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 2
• Basic groups: 4
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1