PUBCHEM-ZINC00438860

MMsINC code: MMs02683598

• Type: Ionized
• Formula: C₉H₇N₄O₃-
• SMILES: O(\N=C(/C(=O)[O-])\c1nc2n(c1)C=CC=N2)C
• InChI: InChI=1/C9H8N4O3/c1-16-12-7(8(14)15)6-5-13-4-2-3-10-9(13)11-6/h2-5H,1H3,(H,14,15)/p-1/b12-7-

Potential Energy
Epot(MMFF94)=77.4134 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 219.18 g/mol
• logS: -2.00477
• SlogP: -0.8299
• Reactive groups: 0

Topological Properties

• Globularity: 0.0170387
• Sterimol/B1: 2.77564
• Sterimol/B2: 2.95301
• Sterimol/B3: 2.95373
• Sterimol/B4: 5.57723
• Sterimol/L: 13.7803

Surface and Volume Properties

• Accessible surface: 419.755
• Positive charged surface: 245.663
• Negative charged surface: 174.093
• Volume: 187
• Hydrophobic surface: 227.459
• Hydrophilic surface: 192.296

Pharmacophoric Properties

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