MMsINC Database Search


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MMsINC code: MMs02677801

Type: Neutral
Formula: C₁₆H₁₁N₃O₆

SMILES:

Oc1nc(C(OC)=O)c(C(=O)c2cccnc2)c(C(OC)=O)c1C#N

InChI:

InChI=1/C16H11N3O6/c1-24-15(22)10-9(6-17)14(21)19-12(16(23)25-2)11(10)13(20)8-4-3-5-18-7-8/h3-5,7H,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8917 kcal/mol

Physical Properties
Molecular Weight: 341.279 g/mol	logS: -2.15803	SlogP: 0.858084	Reactive groups: 0

Topological Properties
Globularity: 0.147236	Sterimol/B1: 3.65975	Sterimol/B2: 4.2051	Sterimol/B3: 6.24061
Sterimol/B4: 6.87331	Sterimol/L: 13.8304

Surface and Volume Properties
Accessible surface: 549.656	Positive charged surface: 357.765	Negative charged surface: 191.891	Volume: 291.875
Hydrophobic surface: 312.274	Hydrophilic surface: 237.382

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	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.