NCID-ZINC01616462

MMsINC code: MMs02265929

• Type: Neutral
• Formula: C₁₁H₁₄N₅O₄+
• SMILES: O1C2Cc3[n+](c4c(n3C1C(O)C2O)N=C(NC4=O)N)C
• InChI: InChI=1/C11H13N5O4/c1-15-4-2-3-6(17)7(18)10(20-3)16(4)8-5(15)9(19)14-11(12)13-8/h3,6-7,10,17-18H,2H2,1H3,(H2-,12,13,14,19)/p+1/t3-,6-,7-,10-/m0/s1

Potential Energy
Epot(MMFF94)=30.5269 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 280.264 g/mol
• logS: -0.75351
• SlogP: -2.36783
• Reactive groups: 0

Topological Properties

• Globularity: 0.0835531
• Sterimol/B1: 2.0398
• Sterimol/B2: 2.57645
• Sterimol/B3: 3.81613
• Sterimol/B4: 7.75983
• Sterimol/L: 12.3924

Surface and Volume Properties

• Accessible surface: 447.456
• Positive charged surface: 341.791
• Negative charged surface: 105.665
• Volume: 230.75
• Hydrophobic surface: 139.487
• Hydrophilic surface: 307.969

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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