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MMsINC code: MMs00053124

Type: Neutral
Formula: C₁₀H₇N₃O₃

SMILES:

O=C1N=C(C(=CN1)C(O)=O)c1ccncc1

InChI:

InChI=1/C10H7N3O3/c14-9(15)7-5-12-10(16)13-8(7)6-1-3-11-4-2-6/h1-5H,(H,14,15)(H,12,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1981 kcal/mol

Physical Properties
Molecular Weight: 217.184 g/mol	logS: -1.18179	SlogP: 0.5624	Reactive groups: 0

Topological Properties
Globularity: 0.168854	Sterimol/B1: 2.4219	Sterimol/B2: 4.17982	Sterimol/B3: 4.79403
Sterimol/B4: 5.12352	Sterimol/L: 11.0915

Surface and Volume Properties
Accessible surface: 386.313	Positive charged surface: 244.403	Negative charged surface: 141.909	Volume: 185.625
Hydrophobic surface: 194.86	Hydrophilic surface: 191.453

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00053125
APOLLO-ZINC02546072