MMsINC Database Search


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MMsINC code: MMs00314600

Type: Neutral
Formula: C₁₇H₁₃N₃O₂

SMILES:

O(C)c1ccc(cc1O)\C=C(/C#N)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H13N3O2/c1-22-16-7-6-11(9-15(16)21)8-12(10-18)17-19-13-4-2-3-5-14(13)20-17/h2-9,21H,1H3,(H,19,20)/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5298 kcal/mol

Physical Properties
Molecular Weight: 291.31 g/mol	logS: -3.95907	SlogP: 3.34128	Reactive groups: 0

Topological Properties
Globularity: 0.0202837	Sterimol/B1: 2.79975	Sterimol/B2: 3.4421	Sterimol/B3: 3.51649
Sterimol/B4: 5.28473	Sterimol/L: 18.2532

Surface and Volume Properties
Accessible surface: 544.915	Positive charged surface: 327.999	Negative charged surface: 216.915	Volume: 275.75
Hydrophobic surface: 396.516	Hydrophilic surface: 148.399

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: no related molecules available.