NCID-ZINC01625231

MMsINC code: MMs02272044

• Type: Neutral
• Formula: C₁₂H₁₈N₅O₆+
• SMILES: O1C(CO)C(O)C(O)C1n1c2N=C(NC(=O)c2[n+](c1)CCO)N
• InChI: InChI=1/C12H17N5O6/c13-12-14-9-6(10(22)15-12)16(1-2-18)4-17(9)11-8(21)7(20)5(3-19)23-11/h4-5,7-8,11,18-21H,1-3H2,(H2-,13,14,15,22)/p+1/t5-,7+,8+,11+/m0/s1

Potential Energy
Epot(MMFF94)=65.6085 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 328.305 g/mol
• logS: -0.33274
• SlogP: -3.5691
• Reactive groups: 0

Topological Properties

• Globularity: 0.0696695
• Sterimol/B1: 3.19038
• Sterimol/B2: 3.40289
• Sterimol/B3: 5.33129
• Sterimol/B4: 6.72781
• Sterimol/L: 12.2995

Surface and Volume Properties

• Accessible surface: 529.022
• Positive charged surface: 407.951
• Negative charged surface: 121.07
• Volume: 271.625
• Hydrophobic surface: 155.27
• Hydrophilic surface: 373.752

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 2
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0