MMsINC Database Search


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MMsINC code: MMs03238297

Type: Neutral
Formula: C₁₃H₉N₃O₃

SMILES:

Oc1nc(cc(C(OC)=O)c1C#N)-c1ccncc1

InChI:

InChI=1/C13H9N3O3/c1-19-13(18)9-6-11(8-2-4-15-5-3-8)16-12(17)10(9)7-14/h2-6H,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0272 kcal/mol

Physical Properties
Molecular Weight: 255.233 g/mol	logS: -1.94575	SlogP: 1.50748	Reactive groups: 0

Topological Properties
Globularity: 0.00833885	Sterimol/B1: 2.36464	Sterimol/B2: 2.38449	Sterimol/B3: 2.5629
Sterimol/B4: 8.0038	Sterimol/L: 13.1007

Surface and Volume Properties
Accessible surface: 464.167	Positive charged surface: 308.774	Negative charged surface: 149.857	Volume: 230.125
Hydrophobic surface: 279.48	Hydrophilic surface: 184.687

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.