PUBCHEM-ZINC06072374

MMsINC code: MMs03525209

• Type: Neutral
• Formula: C₁₂H₁₈N₅O₅+
• SMILES: O1C(CO)C(O)C(O)C1[n+]1c2N=C(N)N(C)C(=O)c2n(c1)C
• InChI: InChI=1/C12H17N5O5/c1-15-4-17(11-8(20)7(19)5(3-18)22-11)9-6(15)10(21)16(2)12(13)14-9/h4-5,7-8,11,18-20H,3H2,1-2H3,(H-,13,14,21)/p+1/t5-,7-,8-,11-/m1/s1

Potential Energy
Epot(MMFF94)=47.5912 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 312.306 g/mol
• logS: -0.42929
• SlogP: -2.5894
• Reactive groups: 0

Topological Properties

• Globularity: 0.0533854
• Sterimol/B1: 2.15922
• Sterimol/B2: 2.94022
• Sterimol/B3: 3.51032
• Sterimol/B4: 8.26612
• Sterimol/L: 14.439

Surface and Volume Properties

• Accessible surface: 522.83
• Positive charged surface: 440.859
• Negative charged surface: 81.9714
• Volume: 268.5
• Hydrophobic surface: 228.59
• Hydrophilic surface: 294.24

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 2
• Chiral centers: 4

Drug- and Lead-like Properties

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