IBS-ZINC00531748

MMsINC code: MMs01748010

• Type: Neutral
• Formula: C₅H₆N₅+
• SMILES: [nH+]1ccn(c1)-c1nc[nH]n1
• InChI: InChI=1/C5H5N5/c1-2-10(4-6-1)5-7-3-8-9-5/h1-4H,(H,7,8,9)/p+1

Potential Energy
Epot(MMFF94)=-5.92294 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 136.138 g/mol
• logS: -0.88282
• SlogP: -0.5905
• Reactive groups: 0

Topological Properties

• Globularity: 7.95856e-09
• Sterimol/B1: 2.09723
• Sterimol/B2: 2.09735
• Sterimol/B3: 2.95021
• Sterimol/B4: 4.25622
• Sterimol/L: 10.2464

Surface and Volume Properties

• Accessible surface: 306.122
• Positive charged surface: 270.353
• Negative charged surface: 35.768
• Volume: 125.625
• Hydrophobic surface: 114.216
• Hydrophilic surface: 191.906

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 2
• Chiral centers: 0

Drug- and Lead-like Properties

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