BACHEM-ZINC01575511

MMsINC code: MMs00482226

• Type: Ionized
• Formula: C₉H₁₅N₄O₃+
• SMILES: O=C(NC(Cc1[nH+]c[nH]c1)C(=O)[O-])C([NH3+])C
• InChI: InChI=1/C9H14N4O3/c1-5(10)8(14)13-7(9(15)16)2-6-3-11-4-12-6/h3-5,7H,2,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/p+1/t5-,7-/m0/s1

Potential Energy
Epot(MMFF94)=2.87137 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 227.244 g/mol
• logS: -0.5757
• SlogP: -3.76363
• Reactive groups: 0

Topological Properties

• Globularity: 0.0446809
• Sterimol/B1: 2.55921
• Sterimol/B2: 3.77055
• Sterimol/B3: 3.83397
• Sterimol/B4: 5.03614
• Sterimol/L: 13.4495

Surface and Volume Properties

• Accessible surface: 443.34
• Positive charged surface: 346.811
• Negative charged surface: 96.5289
• Volume: 208
• Hydrophobic surface: 159.739
• Hydrophilic surface: 283.601

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 2
• Basic groups: 3
• 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